Theobromine, 8-(octylthio)-

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Names

[ CAS No. ]:
74039-57-9

[ Name ]:
Theobromine, 8-(octylthio)-

Chemical & Physical Properties

[ Density]:
1.27g/cm3

[ Molecular Formula ]:
C15H24N4O2S

[ Molecular Weight ]:
324.44200

[ Exact Mass ]:
324.16200

[ PSA ]:
97.98000

[ LogP ]:
2.41290

[ Index of Refraction ]:
1.621

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2472000
CHEMICAL NAME :
Theobromine, 8-(octylthio)-
CAS REGISTRY NUMBER :
74039-57-9
LAST UPDATED :
197901
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H24-N4-O2-S
MOLECULAR WEIGHT :
324.49
WISWESSER LINE NOTATION :
T56 BN DN FNVMVJ B1 CS8 F1

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 :
56 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#02448

Related Compounds

  • Theobromine, 8-(butylthio)-
  • 1H-Purine-2,6-dithione,3,9-dihydro-1,3-dimethyl-8-(octylthio)-
  • 8-(chloromethyl)-3,7-dimethyl-purine-2,6-dione
  • 8-(diethylaminomethyl)-3,7-dimethylpurine-2,6-dione,hydrochloride
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(propylthio)- (9CI)
  • 8-(2-hydroxyethylsulfanyl)-3,7-dimethylpurine-2,6-dione
  • (1-propyl-1H-1,2,3-triazol-4-yl)methanethiol
  • 3-[2-(Methoxymethyl)oxan-2-yl]propane-1-thiol
  • tert-butyl N-[4-methoxy-2-(sulfanylmethyl)phenyl]carbamate
  • tert-butyl 4-(4-amino-1-methyl-1H-pyrazol-5-yl)-1H-imidazole-1-carboxylate
  • 3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propane-1-thiol
  • (4,5-Difluoro-2-methoxyphenyl)methyl sulfamate
  • 2-(3-Methoxy-4-methylphenyl)ethane-1-thiol
  • 2-(Aminomethyl)-1,1,1,5,5,5-hexafluoropentane
  • 2-(3-Methyl-2-nitrophenyl)cyclopropane-1-carboxylic acid
  • N-{2-[6-(trifluoromethyl)piperidin-2-yl]ethyl}propanamide
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