1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one

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Names

[ CAS No. ]:
4776-11-8

[ Name ]:
1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one

[Synonym ]:
8-Nonylthio-2-thiotheophylline
3,7-Dihydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-1H-purin-6(2H)-one
1,3-dimethyl-8-nonylsulfanyl-2-thioxo-1,2,3,7(9)-tetrahydro-purin-6-one
1,2,3,7-Tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-6H-purin-6-one

Chemical & Physical Properties

[ Density]:
1.24g/cm3

[ Boiling Point ]:
526.1ºC at 760 mmHg

[ Molecular Formula ]:
C16H26N4OS2

[ Molecular Weight ]:
354.53400

[ Flash Point ]:
272ºC

[ Exact Mass ]:
354.15500

[ PSA ]:
113.00000

[ LogP ]:
4.17230

[ Index of Refraction ]:
1.616

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH6330000
CHEMICAL NAME :
Theophylline, 8-nonylthio-2-thio-
CAS REGISTRY NUMBER :
4776-11-8
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H26-N4-O-S2
MOLECULAR WEIGHT :
354.58
WISWESSER LINE NOTATION :
T56 BM DN FNYNVJ CS9 F1 GUS H1

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 :
18 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#04436

Related Compounds

  • 8-chloro-3-ethyl-2,3,4,9-tetrahydro-1H-carbazole
  • 7-Fluoro-2-methyl-1H-indole-3-carboxaldehyde
  • (4-(4-(4-amino-3-fluorophenoxy)pyridin-2-yl)-1H-1,2,3-triazol-1-yl)methyl pivalate
  • 6-bromo-1H,3H,4H,5H-thiopyrano[4,3-b]indole
  • 6-bromo-3-ethyl-2,3,4,9-tetrahydro-1H-carbazole
  • 8-fluoro-3,3-dimethyl-2,3,4,9-tetrahydro-1H-carbazole
  • 8-chloro-2,4-dimethyl-2,3,4,9-tetrahydro-1H-carbazole
  • 6-Chloro-1H,3H,4H,5H-pyrano[4,3-B]indole
  • 3-chloro-2-methoxy-6-[(Z)-2-(tetrahydro-2H-pyran-4-yl)ethenyl]pyridine
  • 6-Fluoro-3,3-dimethyl-2,3,4,9-tetrahydro-1h-carbazole
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