1,3-dimethyl-6,8-disulfanylidene-7,9-dihydropurin-2-one

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Names

[ CAS No. ]:
2006-51-1

[ Name ]:
1,3-dimethyl-6,8-disulfanylidene-7,9-dihydropurin-2-one

[Synonym ]:
6-Thio-8-mercaptotheophylline
8-Mercapto-1,3-dimethyl-2-oxo-6-thioxo-1,2,3,6-tetrahydro-7H-purin
8-Mercapto-6-thiotheophyllin
Uric acid,3-dimethyl-6,8-dithio
Theophylline,8-mercapto-6-thio
1,3-dimethyl-6,8-dithioxo-1,3,6,7,8,9-hexahydro-purin-2-one
8-Mercapto-6-thiotheophylline

Chemical & Physical Properties

[ Density]:
1.67g/cm3

[ Boiling Point ]:
306.7ºC at 760 mmHg

[ Molecular Formula ]:
C7H8N4OS2

[ Molecular Weight ]:
228.29500

[ Flash Point ]:
139.3ºC

[ Exact Mass ]:
228.01400

[ PSA ]:
122.69000

[ LogP ]:
0.99220

[ Vapour Pressure ]:
0.000761mmHg at 25°C

[ Index of Refraction ]:
1.816

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5923000
CHEMICAL NAME :
Theophylline, 8-mercapto-6-thio-
CAS REGISTRY NUMBER :
2006-51-1
LAST UPDATED :
197905
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C7-H8-N4-O-S2
MOLECULAR WEIGHT :
228.31
WISWESSER LINE NOTATION :
T56 BM DN FNVNYJ CSH F1 H1 IUS

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 :
180 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#04419

Safety Information

[ HS Code ]:
2933990090

Precursor & DownStream

Precursor

DownStream

  • JA2131

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds

  • (2-Hydroxy-5-methoxybenzyl)triphenylphosphonium chloride
  • [2-(2-Methylpropane-2-sulfonamido)phenyl]boronic acid
  • Benzaldehyde,4-(3-chloropropoxy)-3-fluoro-
  • N-Benzyl-1-methyl-1H-imidazole-2-carboxamide
  • (4-Benzylpiperazin-1-yl)(5-bromothiophen-2-yl)methanone
  • 3-(2-Bromophenyl)-2-propylpropionic acid
  • 9,9'-((9H-Fluorene-9,9-diyl)bis(4,1-phenylene))bis(9H-carbazole)
  • N-[2-chloro-5-(trifluoromethyl)phenyl]-N-(methylsulfonyl)glycine
  • 2-Phenyl-2-sulfamoylacetic acid
  • 4,4-Difluoro-2-hydroxy-2-methylpentanoic acid
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