1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-

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Names

[ CAS No. ]:
2564-54-7

[ Name ]:
1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-

[Synonym ]:
Isocaffeine,8-mercapto
1,3,9-trimethyl-8-thio-uric acid
8-Mercaptoisocaffeine
1,3,9-Trimethyl-8-thio-harnsaeure
8-Thiol-iso-caffeine
Uric acid,3,9-trimethyl-8-thio
Iso-caffeine

Chemical & Physical Properties

[ Density]:
1.57g/cm3

[ Boiling Point ]:
300.6ºC at 760mmHg

[ 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 :
NQ5850000
CHEMICAL NAME :
Isocaffeine, 8-mercapto-
CAS REGISTRY NUMBER :
2564-54-7
LAST UPDATED :
197902
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H10-N4-O2-S

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 :
100 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#04386

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 5,6-Diamino-1,3-Dimethyluracil

DownStream

  • Isocaffeine
  • 1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl-8-[(1-methylethyl)thio]-
  • 1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl-8-[(phenylmethyl)thio]-
  • 7-benzyl-1,3,9-trimethyl-8-thio-uric acid

Related Compounds

  • N-(benzo[d]thiazol-2-yl)-N-(pyridin-2-ylmethyl)pivalamide
  • 2-((2-((4-bromophenyl)amino)-2-oxoethyl)thio)-1-methyl-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
  • 1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
  • tert-butyl (2R,3R)-3-ethyl-2-methylpiperidine-1-carboxylate
  • 2-((2-((2-methoxybenzyl)amino)-2-oxoethyl)thio)-1-methyl-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
  • N-(3-(2-methyl-4-oxoquinazolin-3(4H)-yl)phenyl)-2-phenylacetamide
  • 2-((2-((4-methoxyphenethyl)amino)-2-oxoethyl)thio)-1-methyl-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
  • 1-(5-Chloro-4-fluoro-2-nitrophenyl)piperazine
  • 5-Chloro-4-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
  • 2-((2-(benzo[d][1,3]dioxol-5-ylamino)-2-oxoethyl)thio)-N-(4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide