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

  • 2-Fluoro-1-(2-nitrophenyl)ethan-1-ol
  • (2R)-1-(4-bromo-3,5-dimethylphenyl)propan-2-ol
  • methyl 1-methyl-5-[2-(methylamino)propan-2-yl]-1H-pyrazole-4-carboxylate
  • 4-(2-Methoxy-3-methylphenyl)butanal
  • rac-2-[(1R,2S)-2-aminocyclopropyl]-5-(diethylamino)phenol
  • 2-[1-(2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}ethyl)cyclopropyl]-2-hydroxyacetic acid
  • 5-{1-[(Aminooxy)methyl]cyclopropyl}-3-methoxybenzene-1,2-diol
  • {1-[(3-Ethoxy-4-methoxyphenyl)methyl]cyclopropyl}methanol
  • 2,2,2-trifluoro-1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)ethan-1-ol
  • 5-(1-isocyanatocyclopropyl)-1-methyl-1H-pyrazole
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