1,3-dimethyl-8-(2-methylpropyl)-7H-purine-2,6-dione
Names
[ CAS No. ]:
5770-30-9
[ Name ]:
1,3-dimethyl-8-(2-methylpropyl)-7H-purine-2,6-dione
[Synonym ]:
8-Isobutyl theophylline
8-Isobutyltheophyllin
8-Isobutyl-1,3-dimethyl-3,7-dihydro-purin-2,6-dion
Xanthine,1,3-dimethyl-8-isobutyl
8-isobutyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
8-isobutyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
Theophylline,8-isobutyl
Chemical & Physical Properties
[ Density]:
1.249g/cm3
[ Boiling Point ]:
460.6ºC at 760 mmHg
[ Molecular Formula ]:
C11H16N4O2
[ Molecular Weight ]:
236.27000
[ Flash Point ]:
232.4ºC
[ Exact Mass ]:
236.12700
[ PSA ]:
72.68000
[ LogP ]:
0.15880
[ Index of Refraction ]:
1.568
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH5910000
- CHEMICAL NAME :
- Theophylline, 8-isobutyl-
- CAS REGISTRY NUMBER :
- 5770-30-9
- BEILSTEIN REFERENCE NO. :
- 0235781
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C11-H16-N4-O2
- MOLECULAR WEIGHT :
- 236.31
- WISWESSER LINE NOTATION :
- T56 BM DN FNVNVJ C1Y1&1 F1 H1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 250 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 14,1202,1971