3,3'-Diethyl-9-methylthiacarbocyanine iodide

Modify Date: 2024-01-17 12:08:03

3,3'-Diethyl-9-methylthiacarbocyanine iodide Structure
3,3'-Diethyl-9-methylthiacarbocyanine iodide structure
Common Name 3,3'-Diethyl-9-methylthiacarbocyanine iodide
CAS Number 3065-79-0 Molecular Weight 506.46600
Density N/A Boiling Point N/A
Molecular Formula C22H23IN2S2 Melting Point 290ºC(dec.)(lit.)
MSDS N/A Flash Point N/A

 Use of 3,3'-Diethyl-9-methylthiacarbocyanine iodide


3,3'-Diethyl-9-methylthiacarbocyanine iodide is a cyanine dye, also a tau aggregation inhibitor, with an IC50 value of 0.28 μM for tau. 3,3'-Diethyl-9-methylthiacarbocyanine iodide can cause misfunction of the microtubule cytoskeleton. 3,3'-Diethyl-9-methylthiacarbocyanine iodide can be used for researching Alzheimer’s disease[1].

 Names

Name (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole,iodide
Synonym More Synonyms

  Biological Activity

Description 3,3'-Diethyl-9-methylthiacarbocyanine iodide is a cyanine dye, also a tau aggregation inhibitor, with an IC50 value of 0.28 μM for tau. 3,3'-Diethyl-9-methylthiacarbocyanine iodide can cause misfunction of the microtubule cytoskeleton. 3,3'-Diethyl-9-methylthiacarbocyanine iodide can be used for researching Alzheimer’s disease[1].
Related Catalog
Target

IC50: 0.28 μM (tau)[1]

References

[1]. Chang E, et al. Structure-activity relationship of cyanine tau aggregation inhibitors. J Med Chem. 2009 Jun 11;52(11):3539-47.

 Chemical & Physical Properties

Melting Point 290ºC(dec.)(lit.)
Molecular Formula C22H23IN2S2
Molecular Weight 506.46600
Exact Mass 506.03500
PSA 65.29000
LogP 2.41390

 MSDS

Name: 2 3 -diethyl-9-methylthiacarbocyanine iodide Material Safety Data Sheet
Synonym: None
CAS: 3065-79-0
Section 1 - Chemical Product MSDS Name:2 3 -diethyl-9-methylthiacarbocyanine iodide Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3065-79-0 2,3' -diethyl-9-methylthiacarbocyanine 100.0 221-317-2
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Antidote: None reported.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3065-79-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 290 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C22H23IN2S2
Molecular Weight: 506.45

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen iodide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3065-79-0: DL7047000 LD50/LC50:
Not available.
Carcinogenicity:
2,3' -diethyl-9-methylthiacarbocyanine iodide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 3065-79-0: No information available.
Canada
CAS# 3065-79-0 is listed on Canada's NDSL List.
CAS# 3065-79-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3065-79-0 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DL7047000
CHEMICAL NAME :
Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-2-meth yl-1-propenyl)-, iodide
CAS REGISTRY NUMBER :
3065-79-0
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C22-H23-N2-S2.I
MOLECULAR WEIGHT :
506.49
WISWESSER LINE NOTATION :
T56 BNYSJ B2 CU2U1- CT56 BK DSJ B2 G1 &I

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3600 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03432

 Safety Information

Hazard Codes Xn: Harmful;
Risk Phrases R20/21/22
Safety Phrases S36
WGK Germany 3
RTECS DL7047000

 Synthetic Route

~%

3,3'-Diethyl-9-methylthiacarbocyanine iodide Structure

3,3'-Diethyl-9-...

CAS#:3065-79-0

Literature: Journal of the American Chemical Society, , vol. 57, p. 547,550

~52%

3,3'-Diethyl-9-methylthiacarbocyanine iodide Structure

3,3'-Diethyl-9-...

CAS#:3065-79-0

Literature: Makin, S. M.; Pomogaev, A. I. Journal of Organic Chemistry USSR (English Translation), 1982 , vol. 18, # 10 p. 1916 - 1918 Zhurnal Organicheskoi Khimii, 1982 , vol. 18, # 10 p. 2173 - 2176

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3,3'-Diethyl-9-methylthiacarbocyanine iodide Structure

3,3'-Diethyl-9-...

CAS#:3065-79-0

Literature: Bulletin de la Societe Chimique de France, , p. 3204 - 3209

~%

3,3'-Diethyl-9-methylthiacarbocyanine iodide Structure

3,3'-Diethyl-9-...

CAS#:3065-79-0

Literature: Bulletin de la Societe Chimique de France, , p. 3204 - 3209

 Synonyms

3,3′-Diethyl-9-methylthiacarbocyanine iodide
Benzothiazolium,3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-,iodide
3-ethyl-2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methyl-propenyl]-benzothiazolium,iodide
1,3-Bis-(3-aethyl-benzothiazol-2-yl)-2-methyl-trimethinium,Jodid
MFCD00011955
3,3'-Diethyl-9-methylthiocarbocyanin Iodid (11b)
Benzothiazolium,3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-2-methyl-1-propenyl)-,iodide
1,3-bis-(3-ethyl-benzothiazol-2-yl)-2-methyl-trimethinium,iodide
3,3'-Diethyl-9-methylthiacarbocyanine iodide
T0500-8750
3-Ethyl-2-(3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)benzothiazolium iodide
3-ethyl-2-[3-(3-ethyl-3H-2-benzothiazolylidene)-2-methyl-1-propenyl] benzothiazolium iodide
EINECS 221-317-2
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