3-Methylxanthine
Suppliers
Names
[ CAS No. ]:
1076-22-8
[ Name ]:
3-Methylxanthine
[Synonym ]:
6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one
3-METHYL XANTHINE
3-METHYL-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE
3,7-dihydro-3-methyl-1h-purine-6-dione
1H-PURINE-2,6-DIONE,3,9-DIHYDRO-3-METHYL-
3-methyl-7H-purine-2,6-dione
2,6-Dihydroxy-3-methylpurine
3-Methyl-3,7-dihydro-1H-purine-2,6-dione
3,7-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE
3-Methyl-1H-purine-2,6(3H,7H)-dione
EINECS 214-058-1
MFCD00005580
3-Methylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl-
oxoguanine
Chemical & Physical Properties
[ Density]:
1.5±0.1 g/cm3
[ Boiling Point ]:
322.4ºC at 760 mmHg
[ Melting Point ]:
>300 °C(lit.)
[ Molecular Formula ]:
C6H6N4O2
[ Molecular Weight ]:
166.137
[ Flash Point ]:
148.8ºC
[ Exact Mass ]:
166.049072
[ PSA ]:
83.54000
[ LogP ]:
-0.79
[ Vapour Pressure ]:
2.23E-05mmHg at 25°C
[ Index of Refraction ]:
1.627
[ Storage condition ]:
2-8°C
MSDS
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- ZD8750000
- CHEMICAL NAME :
- Xanthine, 3-methyl-
- CAS REGISTRY NUMBER :
- 1076-22-8
- LAST UPDATED :
- 199706
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C6-H6-N4-O2
- MOLECULAR WEIGHT :
- 166.16
- WISWESSER LINE NOTATION :
- T56 BM DN FNVMVJ F1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD - Lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,23,1953
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 894 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 25,653,1990
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Amphibian - frog
- DOSE/DURATION :
- 20 mg/kg
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 43,305,1900 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1600 mg/kg/16D-I
- TOXIC EFFECTS :
- Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - hematuria Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
- REFERENCE :
- JJATDK JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 4,304,1984
Safety Information
[ Symbol ]:
GHS07
[ Signal Word ]:
Warning
[ Hazard Statements ]:
H302
[ Precautionary Statements ]:
P301 + P312 + P330
[ Hazard Codes ]:
Xn:Harmful;
[ Risk Phrases ]:
R22
[ Safety Phrases ]:
S22-S24/25
[ RIDADR ]:
NONH for all modes of transport
[ WGK Germany ]:
1
[ RTECS ]:
ZD8750000
[ HS Code ]:
2942000000
Synthetic Route
Customs
[ HS Code ]: 2942000000