1H-Purine-2,6-dithione,8-(hexylthio)-3,9-dihydro-1,3-dimethyl-

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Names

[ CAS No. ]:
6466-22-4

[ Name ]:
1H-Purine-2,6-dithione,8-(hexylthio)-3,9-dihydro-1,3-dimethyl-

[Synonym ]:
Theophylline,2,6-dithio-8-hexylthio
Uric acid,1,3-dimethyl-2,6-dithio-8-hexylthio
2,6-Dithio-8-(N-hexylthio)theophylline
Theophylline,8-(hexylthio)dithio

Chemical & Physical Properties

[ Density]:
1.34g/cm3

[ Boiling Point ]:
502.9ºC at 760mmHg

[ Molecular Formula ]:
C13H20N4S3

[ Molecular Weight ]:
328.52000

[ Exact Mass ]:
328.08500

[ PSA ]:
128.02000

[ LogP ]:
4.37130

[ Index of Refraction ]:
1.683

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5145000
CHEMICAL NAME :
Theophylline, 2,6-dithio-8-hexylthio-
CAS REGISTRY NUMBER :
6466-22-4
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H20-N4-S3
MOLECULAR WEIGHT :
328.55
WISWESSER LINE NOTATION :
T56 BM DN FNYNYJ CS6 F1 GUS 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#04449

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

  • 1-[(Benzyloxy)carbonyl]-4-(trifluoromethyl)piperidine-3-carboxylic acid
  • 1-[(Tert-butoxy)carbonyl]-5-(3-methylphenyl)piperidine-3-carboxylic acid
  • Octahydropyrano[2,3-c]pyrrole-7a-carboxylic acid
  • 3-[6-(Trifluoromethyl)piperidin-3-yl]propanoic acid
  • 3-Methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
  • 5-(2-Amino-3-hydroxypropyl)furan-2-carboxylic acid
  • tert-butyl N-[2-(1-aminoethyl)-5-chlorophenyl]carbamate
  • Tert-butyl 4-[1-hydroxy-2-(methylamino)ethyl]piperidine-1-carboxylate
  • 1-(1-Ethynylcyclopropyl)-2,4,5-trimethoxybenzene
  • (1R)-2-amino-1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)ethan-1-ol
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