8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione

Modify Date: 2024-02-05 16:10:40

8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione structure	Common Name	8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione
	CAS Number	73908-75-5	Molecular Weight	310.41500
	Density	1.27g/cm3	Boiling Point	502ºC at 760 mmHg
	Molecular Formula	C₁₄H₂₂N₄O₂S	Melting Point	N/A
	MSDS	N/A	Flash Point	257.4ºC

Name	Theophylline, (8-heptylthio)
Synonym	More Synonyms

Density	1.27g/cm3
Boiling Point	502ºC at 760 mmHg
Molecular Formula	C₁₄H₂₂N₄O₂S
Molecular Weight	310.41500
Flash Point	257.4ºC
Exact Mass	310.14600
PSA	97.98000
LogP	2.02280
Index of Refraction	1.598
InChIKey	FFKZSFMDWWVVHP-UHFFFAOYSA-N
SMILES	CCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5635000

CHEMICAL NAME :: Theophylline, 8-heptylthio-

CAS REGISTRY NUMBER :: 73908-75-5

LAST UPDATED :: 197901

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C14-H22-N4-O2-S

MOLECULAR WEIGHT :: 310.46

WISWESSER LINE NOTATION :: T56 BM DN FNVNVJ CS7 F1 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 :: 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#04407

8-Heptylthiotheophyline

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