1-Allyl-3-butyl-8-methylxanthine

Modify Date: 2025-08-25 16:10:31

1-Allyl-3-butyl-8-methylxanthine structure	Common Name	1-Allyl-3-butyl-8-methylxanthine
	CAS Number	81250-14-8	Molecular Weight	262.30800
	Density	1.197g/cm3	Boiling Point	487.9ºC at 760 mmHg
	Molecular Formula	C₁₃H₁₈N₄O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	248.9ºC

Name	3-butyl-8-methyl-1-prop-2-enyl-7H-purine-2,6-dione
Synonym	More Synonyms

Density	1.197g/cm3
Boiling Point	487.9ºC at 760 mmHg
Molecular Formula	C₁₃H₁₈N₄O₂
Molecular Weight	262.30800
Flash Point	248.9ºC
Exact Mass	262.14300
PSA	72.68000
LogP	1.18080
Index of Refraction	1.56
InChIKey	QBFREJBHQYIGDW-UHFFFAOYSA-N
SMILES	C=CCn1c(=O)c2[nH]c(C)nc2n(CCCC)c1=O

CHEMICAL IDENTIFICATION

RTECS NUMBER :: UO8412777

CHEMICAL NAME :: 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-8-methyl-1-(2-propenyl)-

CAS REGISTRY NUMBER :: 81250-14-8

LAST UPDATED :: 199806

DATA ITEMS CITED :: 2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 24 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4581451

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 62 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4581451

6-AMINO-1-BUTYL-1H-PYRIMIDINE-2,4-DIONE structure

6-AMINO-1-BUTYL...

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1-Allyl-3-butyl-8-methylxanthine Structure

1-Allyl-3-butyl...

CAS#:81250-14-8

Literature: Foley, Louise H.; Wang, Ping; Dunten, Pete; Ramsey, Gwendolyn; Gubler, Mary-Lou; Wertheimer, Stanley J. Bioorganic and Medicinal Chemistry Letters, 2003 , vol. 13, # 20 p. 3607 - 3610

3-allyl-6-amino-1-butyl-1H-pyrimidine-2,4-dione structure

3-allyl-6-amino...

CAS#:628278-98-8

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1-Allyl-3-butyl-8-methylxanthine Structure

1-Allyl-3-butyl...

CAS#:81250-14-8

Literature: Foley, Louise H.; Wang, Ping; Dunten, Pete; Ramsey, Gwendolyn; Gubler, Mary-Lou; Wertheimer, Stanley J. Bioorganic and Medicinal Chemistry Letters, 2003 , vol. 13, # 20 p. 3607 - 3610

1-allyl-3-butyl-8-methyl xanthine

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