1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(propylthio)- (9CI)

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Names

[ CAS No. ]:
74039-58-0

[ Name ]:
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(propylthio)- (9CI)

[Synonym ]:
8-(Propylthio)theobromine
3,7-dimethyl-8-(propylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione
Theobromine,8-(propylthio)

Chemical & Physical Properties

[ Density]:
1.46g/cm3

[ Molecular Formula ]:
C10H14N4O2S

[ Molecular Weight ]:
254.30900

[ Exact Mass ]:
254.08400

[ PSA ]:
97.98000

[ LogP ]:
0.46240

[ Index of Refraction ]:
1.689

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2500000
CHEMICAL NAME :
Theobromine, 8-(propylthio)-
CAS REGISTRY NUMBER :
74039-58-0
LAST UPDATED :
197901
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H14-N4-O2-S
MOLECULAR WEIGHT :
254.34
WISWESSER LINE NOTATION :
T56 BN DN FNVMVJ B1 CS3 F1

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 :
320 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#02446

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%

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