Theophylline, 8-mercapto-2-thio-

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Names

[ CAS No. ]:
1784-68-5

[ Name ]:
Theophylline, 8-mercapto-2-thio-

[Synonym ]:
8-Mercapto-thiotheophyllin
2-Thio-8-mercaptotheophylline
8-mercapto-2-thiotheophylline
Theophylline,8-mercapto-2-thio
1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-purin-6-one

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 :
XH5922500
CHEMICAL NAME :
Theophylline, 8-mercapto-2-thio-
CAS REGISTRY NUMBER :
1784-68-5
LAST UPDATED :
197905
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C7-H8-N4-O-S2
MOLECULAR WEIGHT :
228.31
WISWESSER LINE NOTATION :
T56 BM DN FNYNVJ CSH F1 GUS H1

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#04416

Safety Information

[ HS Code ]:
2933990090

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

  • Theophylline, 8-pentylthio-2-thio-
  • Theophylline, (8-propylthio)-2-thio-
  • Theophylline, 8- (heptylthio)-2-thio-
  • Theophylline, 8-(2-aminoethyl)thio-6-thio-
  • Theophylline, 8,8-methylenebis(2-thio-
  • Theophylline, 8,8-ethylenebis[2-thio-
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  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • tert-Butyl-DL-alanine