8-heptylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Names
[ CAS No. ]:
4791-39-3
[ Name ]:
8-heptylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
[Synonym ]:
Theophylline,8-heptylthio-6-thio
6-Thio-8-(N-heptylthio)theophylline
8-heptylsulfanyl-1,3-dimethyl-6-thioxo-1,3,6,7(9)-tetrahydro-purin-2-one
8-n-Heptylthio-6-thiotheophyllin
Uric acid,1,3-dimethyl-8-heptylthio-6-thio
Chemical & Physical Properties
[ Density]:
1.29g/cm3
[ Boiling Point ]:
507ºC at 760 mmHg
[ Molecular Formula ]:
C14H22N4OS2
[ Molecular Weight ]:
326.48100
[ Flash Point ]:
260.4ºC
[ Exact Mass ]:
326.12400
[ PSA ]:
113.00000
[ LogP ]:
3.39210
[ Index of Refraction ]:
1.634
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH5638000
- CHEMICAL NAME :
- Theophylline, 8-heptylthio-6-thio-
- CAS REGISTRY NUMBER :
- 4791-39-3
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C14-H22-N4-O-S2
- MOLECULAR WEIGHT :
- 326.52
- WISWESSER LINE NOTATION :
- T56 BM DN FNVNYJ CS7 F1 H1 IUS
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 :
- 180 mg/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#04427