Theophylline, 8- (heptylthio)-2-thio-

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Names

[ CAS No. ]:
4776-10-7

[ Name ]:
Theophylline, 8- (heptylthio)-2-thio-

[Synonym ]:
8-(Heptylthio)-2-thiotheophylline
8-n-Heptylthio-2-thiotheophyllin
1,3-Dimethyl-2,7-dihydro-8-(heptylthio)-2-thioxo-1H-purin-6(3H)-one
8-heptylsulfanyl-1,3-dimethyl-2-thioxo-1,2,3,7(9)-tetrahydro-purin-6-one
3,7-Dihydro-1,3-dimethyl-8-(heptylthio)-2-thioxo-1H-purin-6(2H)-one

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 :
XH5637000
CHEMICAL NAME :
Theophylline, 8-heptylthio-2-thio-
CAS REGISTRY NUMBER :
4776-10-7
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C14-H22-N4-O-S2
MOLECULAR WEIGHT :
326.52
WISWESSER LINE NOTATION :
T56 BM DN FNYNVJ CS7 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 :
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#04434

Related Compounds

  • Theophylline, 8-pentylthio-2-thio-
  • Theophylline, 8-mercapto-2-thio-
  • Theophylline, (8-propylthio)-2-thio-
  • Theophylline, 8-(2-aminoethyl)thio-6-thio-
  • Theophylline, 8,8-ethylenebis[2-thio-
  • Theophylline,8,8'-trimethylenebis[2-thio- (7CI,8CI)
  • (2Z)-2-[1-(2,5-dimethoxyphenyl)-2-imino-4-oxopyrrolidin-3-ylidene]-4aH-quinazolin-4-one
  • 6-oxo-2-thiophen-3-yl-1H-pyrimidine-4-carboxylic acid
  • 2-(2,2-dimethylcyclopropyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
  • 2-[(E)-[4-(4-chlorophenyl)-5-methylpyrazolidin-3-yl]iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
  • N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
  • 8-benzylimino-1,3-dimethyl-7-(3-phenylpropyl)-5,9-dihydro-4H-purine-2,6-dione
  • methyl 2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
  • 1-(octahydro-1H-isoindol-2-yl)propan-2-amine
  • N-(1-Acetylazetidin-3-yl)prop-2-enamide
  • 2,6-Dichloroquinoline-5-carbonyl chloride