8-Mercaptocaffeine

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Names

[ CAS No. ]:
1790-74-5

[ Name ]:
8-Mercaptocaffeine

[Synonym ]:
1,3,7-Trimethyl-8-thio-harnsaeure
1,3,7-Trimethyl-8-pyrrolidino-3,7-dihydro-purin-2,6-dion
1,3,7-trimethyl-8-pyrrolidino-3,7-dihydro-purine-2,6-dione
1,3,7-trimethyl-8-thio-uric acid
1,3,7-Trimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione

Chemical & Physical Properties

[ Density]:
1.57g/cm3

[ Boiling Point ]:
300.6ºC at 760 mmHg

[ Molecular Formula ]:
C8H10N4O2S

[ Molecular Weight ]:
226.25600

[ Flash Point ]:
135.6ºC

[ Exact Mass ]:
226.05200

[ PSA ]:
96.81000

[ Vapour Pressure ]:
0.00111mmHg at 25°C

[ Index of Refraction ]:
1.726

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EV6572000
CHEMICAL NAME :
Caffeine, 8-mercapto-
CAS REGISTRY NUMBER :
1790-74-5
LAST UPDATED :
198909
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H10-N4-O2-S
MOLECULAR WEIGHT :
226.28

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1272 mg/kg
TOXIC EFFECTS :
Behavioral - excitement Behavioral - muscle contraction or spasticity Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 23,118,1960

Precursor & DownStream

Precursor

  • 1H-Purine-2,6-dione,8-chloro-3,7-dihydro-1,3,7-trimethyl-
  • 1H-Purine-2,6-dione,8-bromo-3,7-dihydro-1,3,7-trimethyl-

DownStream

  • Caffeine
  • 8-Methylthiocaffeine
  • Caffeine, 8- (ethylthio)-
  • 8-iodo-1,3,7-trimethyl-purine-2,6-dione

Related Compounds

  • 8-Mercaptocaffeine hydrochloride
  • 8-(3-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione
  • (8-iodoquinolin-7-yl) N,N-diethylcarbamate
  • 8-Chloro-4-hydroxy-3-quinolinecarbohydrazide
  • 8-benzyl-7-phenyl-2,3-dihydro-pyrido[3,4-d]pyridazine-1,4-dione
  • 8-Fluoro-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
  • 5-(1-Piperidinyl)-8-quinolinecarbonitrile
  • 5-Bromo-1-(tert-butyl)-N-methoxy-N-methyl-1H-pyrazole-4-carboxamide
  • 4-methyl-N-(((2R,4S,8R)-8-vinylquinuclidin-2-yl)methyl)benzamide
  • (E)-2-(furan-2-ylmethylene)-7-methyl-3-oxo-N,5-diphenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
  • (1S,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol
  • 2,2':9',2''-Ter(1,10-phenanthroline)
  • (E)-2-(furan-2-ylmethylene)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
  • 2,2,2-Trifluoro-1-(naphthalen-2-YL)ethan-1-amine
  • (E)-ethyl 7-methyl-3-oxo-5-phenyl-2-((1,3,5-trimethyl-1H-pyrazol-4-yl)methylene)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
  • (E)-2-((1,5-dimethyl-1H-pyrazol-4-yl)methylene)-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
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