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

  • Methyl 4,4-difluoro-3-oxopentanoate
  • N-{2-[4-(2-chloro-1-hydroxyethyl)phenyl]ethyl}methanesulfonamide
  • N-Methyl-4-[(3S)-pyrrolidinyloxy]benzamide
  • 2-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl)ethanol
  • 2-(1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl)ethanol
  • Propanoic acid, 2-bromo-2-fluoro-, 1,1-dimethylethyl ester
  • 2-Amino-2-(1-benzothiophen-2-yl)ethan-1-ol
  • Benzenamine, 4-(2,2-difluoroethoxy)-N-(2,2,2-trifluoroethyl)-
  • Methyl 3-(tetrahydro-2-furanyl)-2-propenoate
  • 3-Amino-3-{bicyclo[2.2.1]hept-5-en-2-yl}propanoic acid
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