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

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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

Related Compounds

  • 5,5'-Dibromo-4,4'-dihexadecyl-2,2'-bithiophene
  • (R)-tert-butyl 3-((5-nitropyridin-2-yl)amino)pyrrolidine-1-carboxylate
  • 1-Cyclopropyl-1-(trifluoromethyl)ethylamine
  • Methanesulfonic acid 2-bromo-4-methyl-thiazol-5-ylmethyl ester
  • 2-chloro-N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]pyridine-3-carboxamide
  • 6-chloro-N-[2-(cyclopropylcarbamoyl)-4-methoxyphenyl]pyridine-3-carboxamide
  • 2-chloro-N-[2-(cyclopropylcarbamoyl)-4-methoxyphenyl]pyridine-4-carboxamide
  • 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylpyridine-3-carboxamide
  • 3,3-Dimethyl-1,5-dioxaspiro[5.7]tridecan-10-one
  • N-(3-cyanothiolan-3-yl)-4-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxobutanamide
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