N-Desmethyl Clobazam

Modify Date: 2024-01-07 16:01:51

N-Desmethyl Clobazam Structure
N-Desmethyl Clobazam structure
Common Name N-Desmethyl Clobazam
CAS Number 22316-55-8 Molecular Weight 286.71300
Density 1.363 g/cm3 Boiling Point 601.8ºC at 760 mmHg
Molecular Formula C15H11ClN2O2 Melting Point N/A
MSDS N/A Flash Point 317.7ºC
Symbol GHS02 GHS07
GHS02, GHS07
Signal Word Danger

 Use of N-Desmethyl Clobazam


N-Desmethylclobazam is a major active metabolite of clobazam, produced primarily by the action of cytochrome P450 isoform 3A4.

 Names

Name N-Desmethyl Clobazam
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.363 g/cm3
Boiling Point 601.8ºC at 760 mmHg
Molecular Formula C15H11ClN2O2
Molecular Weight 286.71300
Flash Point 317.7ºC
Exact Mass 286.05100
PSA 52.90000
LogP 3.49700
Vapour Pressure 1.95E-14mmHg at 25°C
Index of Refraction 1.631

 MSDS


Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name: N-Desmethylclobazam
Relevant identified uses of the substance or mixture and uses advised against
Identified uses: Laboratory chemicals, Manufacture of substances



Section2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Flammable liquids (Category 2)
Acute toxicity, Oral (Category 4)
Acute toxicity, Inhalation (Category 4)
Eye irritation (Category 2)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Highly flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal wordDanger
Hazard statement(s)
H225Highly flammable liquid and vapour.
H302 + H332Harmful if swallowed or if inhaled
H319Causes serious eye irritation.
Precautionary statement(s)
P210Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazardnone
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R11Highly flammable.
R20/21/22Harmful by inhalation, in contact with skin and if swallowed.
R36Irritating to eyes.
S-phrase(s)
S16Keep away from sources of ignition - No smoking.
S36/37Wear suitable protective clothing and gloves.
Other hazards - none

Section3. COMPOSITION/INFORMATION ON INGREDIENTS
Mixtures
ComponentClassificationConcentration
Acetonitrile
CAS-No.75-05-8Flam. Liq. 2; Acute Tox. 4; Eye 50 - 100 %
EC-No.200-835-2Irrit. 2; H225, H302 + H312 +
Index-No.608-001-00-3H332, H319
Registration number01-2119471307-38-XXXX
F, Xn, R11 - R20/21/22 - R36
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

Section4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Treat as cyanide poisoning., Always have on hand a cyanide first-aid kit, together with proper instructions.,
The onset of symptoms is generally delayed pending conversion to cyanide., Nausea, Vomiting, Diarrhoea,
Headache, Dizziness, Rash, Cyanosis
Indication of any immediate medical attention and special treatment needed
no data available

Section5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
no data available
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

Section6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

Section7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: -20 °C
Specific end use(s)
no data available

Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
of protective equipment must be selected according to the concentration and amount of the
dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

Section9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) AppearanceForm: liquid
b) Odourno data available
c) Odour Thresholdno data available
d) pHno data available
e) Melting point/freezingno data available
point
f) Initial boiling point and 81 - 82 °C at 1,013 hPa81 - 82 °C at 1,013 hPa
boiling range
g) Flash point2 °C - closed cup2 °C - closed cup
h) Evaporation rateno data available
i) Flammability (solid, gas) no data available
j) Upper/lowerUpper explosion limit: 16 %(V)
flammability or16 %(V)
explosive limitsLower explosion limit: 4,4 %(V)4,4 %(V)
k) Vapour pressureno data available
l) Vapour densityno data available
m) Relative density0,782 g/cm3 at 20 °C0,782 g/cm3 at 20 °C
n) Water solubilityno data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignitionno data available
temperature
q) Decompositionno data available
temperature
r) Viscosityno data available
s) Explosive propertiesno data available
t) Oxidizing propertiesno data available
Other safety information
no data available

Section10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
acids, Bases, Oxidizing agents, Alkali metals
Hazardous decomposition products
Other decomposition products - no data available

Section11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC:No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
InhalationHarmful if inhaled. May cause respiratory tract irritation.
IngestionHarmful if swallowed.
SkinMay be harmful if absorbed through skin. May cause skin irritation.
EyesCauses serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Treat as cyanide poisoning., Always have on hand a cyanide first-aid kit, together with proper instructions.,
The onset of symptoms is generally delayed pending conversion to cyanide., Nausea, Vomiting, Diarrhoea,
Headache, Dizziness, Rash, Cyanosis
Additional Information
RTECS: Not available

Section12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

Section13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company.
Contaminated packaging
Dispose of as unused product.

Section14. TRANSPORT INFORMATION
UN number
ADR/RID: 1648IMDG: 1648IATA: 1648
UN proper shipping name
ADR/RID: ACETONITRILE, SOLUTION
IMDG: ACETONITRILE, SOLUTION
IATA:Acetonitrile, SOLUTION
Transport hazard class(es)
ADR/RID: 3IMDG: 3IATA: 3
Packaging group
ADR/RID: IIIMDG: IIIATA: II
Environmental hazards
ADR/RID: noIMDG Marine Pollutant: noIATA: no
Special precautions for user
no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE9600625
CHEMICAL NAME :
1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 8-chloro-1-phenyl-
CAS REGISTRY NUMBER :
22316-55-8
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H11-Cl-N2-O2
MOLECULAR WEIGHT :
286.73

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2583 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3760074

 Safety Information

Symbol GHS02 GHS07
GHS02, GHS07
Signal Word Danger
Hazard Statements H225-H302 + H312 + H332-H319
Precautionary Statements P210-P261-P302 + P352 + P312-P304 + P340 + P312-P337 + P313-P403 + P235
RIDADR UN 1648 3 / PGII
HS Code 2933990090

 Synthetic Route

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: BOEHRINGER INGELHEIM INTERNATIONAL GMBH; SIMONEAU, Bruno; DEROY, Patrick; FADER, Lee; FAUCHER, Anne-Marie; GAGNON, Alexandre; GRAND-MAITRE, Chantal; KAWAI, Steven; LANDRY, Serge; MERCIER, Jean-Francois; RANCOURT, Jean Patent: WO2011/100838 A1, 2011 ; Location in patent: Page/Page column 26 ;

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: Poupaert, Jacques H.; Guiot, Pierre; Jacqmin, Philippe; Dumont, Pierre European Journal of Medicinal Chemistry, 1988 , vol. 23, p. 417 - 420

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: Fader, Lee D.; Bethell, Richard; Bonneau, Pierre; Boes, Michael; Bousquet, Yves; Cordingley, Michael G.; Coulombe, Rene; Deroy, Patrick; Faucher, Anne-Marie; Gagnon, Alexandre; Goudreau, Nathalie; Grand-Maitre, Chantal; Guse, Ingrid; Hucke, Oliver; Kawai, Stephen H.; Lacoste, Jean-Eric; Landry, Serge; Lemke, Christopher T.; Malenfant, Eric; Mason, Stephen; Morin, Sebastien; O'Meara, Jeff; Simoneau, Bruno; Titolo, Steve; Yoakim, Christiane Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 1 p. 398 - 404

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: Fader, Lee D.; Bethell, Richard; Bonneau, Pierre; Boes, Michael; Bousquet, Yves; Cordingley, Michael G.; Coulombe, Rene; Deroy, Patrick; Faucher, Anne-Marie; Gagnon, Alexandre; Goudreau, Nathalie; Grand-Maitre, Chantal; Guse, Ingrid; Hucke, Oliver; Kawai, Stephen H.; Lacoste, Jean-Eric; Landry, Serge; Lemke, Christopher T.; Malenfant, Eric; Mason, Stephen; Morin, Sebastien; O'Meara, Jeff; Simoneau, Bruno; Titolo, Steve; Yoakim, Christiane Bioorganic and Medicinal Chemistry Letters, 2011 , vol. 21, # 1 p. 398 - 404

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: BOEHRINGER INGELHEIM INTERNATIONAL GMBH; SIMONEAU, Bruno; DEROY, Patrick; FADER, Lee; FAUCHER, Anne-Marie; GAGNON, Alexandre; GRAND-MAITRE, Chantal; KAWAI, Steven; LANDRY, Serge; MERCIER, Jean-Francois; RANCOURT, Jean Patent: WO2011/100838 A1, 2011 ;

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: BOEHRINGER INGELHEIM INTERNATIONAL GMBH; SIMONEAU, Bruno; DEROY, Patrick; FADER, Lee; FAUCHER, Anne-Marie; GAGNON, Alexandre; GRAND-MAITRE, Chantal; KAWAI, Steven; LANDRY, Serge; MERCIER, Jean-Francois; RANCOURT, Jean Patent: WO2011/100838 A1, 2011 ;

~%

N-Desmethyl Clobazam Structure

N-Desmethyl Clobazam

CAS#:22316-55-8

Literature: Poupaert, Jacques H.; Guiot, Pierre; Jacqmin, Philippe; Dumont, Pierre European Journal of Medicinal Chemistry, 1988 , vol. 23, p. 417 - 420

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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 Synonyms

N-Desmethylclobazam
7-Chloro-5-phenyl-1,5-dihydro-3H-1,5-benzodiazepine-2,4-dione N-Desmethylclobazam
7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
Clobazam impurity A