Theophylline, 8-(acetonylthio)-6-thio-

Modify Date: 2024-09-16 19:49:54

Theophylline, 8-(acetonylthio)-6-thio- structure	Common Name	Theophylline, 8-(acetonylthio)-6-thio-
	CAS Number	6466-01-9	Molecular Weight	284.35800
	Density	1.54g/cm3	Boiling Point	504.2ºC at 760 mmHg
	Molecular Formula	C₁₀H₁₂N₄O₂S₂	Melting Point	N/A
	MSDS	N/A	Flash Point	258.7ºC

Name	1,3-dimethyl-8-(2-oxopropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Synonym	More Synonyms

Density	1.54g/cm3
Boiling Point	504.2ºC at 760 mmHg
Molecular Formula	C₁₀H₁₂N₄O₂S₂
Molecular Weight	284.35800
Flash Point	258.7ºC
Exact Mass	284.04000
PSA	130.07000
LogP	1.01070
Index of Refraction	1.709
InChIKey	BBXFGEBSYQIPGF-UHFFFAOYSA-N
SMILES	CC(=O)CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH3854500

CHEMICAL NAME :: Theophylline, 8-(acetonylthio)-6-thio-

CAS REGISTRY NUMBER :: 6466-01-9

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C10-H12-N4-O2-S2

MOLECULAR WEIGHT :: 284.38

WISWESSER LINE NOTATION :: T56 BN DN FNVNYJ B1Y1&US 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 :: 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#06856

HS Code	2933990090

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%

Theophylline,8-(acetonylthio)-6-thio

8-(Acetonylthio)-6-thiotheophylline

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