1-Butyl theobromine

Names

[ CAS No. ]:
63906-57-0

[ Name ]:
1-Butyl theobromine

[Synonym ]:
1-Crotyl theobromine

Chemical & Physical Properties

[ Density]:
1.28g/cm3

[ Boiling Point ]:
442.4ºC at 760mmHg

[ Molecular Formula ]:
C₁₁H₁₄N₄O₂

[ Molecular Weight ]:
234.25400

[ Flash Point ]:
221.3ºC

[ Exact Mass ]:
234.11200

[ PSA ]:
61.82000

[ LogP ]:
0.00980

[ Index of Refraction ]:
1.624

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH2360000

CHEMICAL NAME :: Theobromine, 1-(2'-butenyl)-

CAS REGISTRY NUMBER :: 63906-57-0

LAST UPDATED :: 199009

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C11-H14-N4-O2

MOLECULAR WEIGHT :: 234.29

WISWESSER LINE NOTATION :: T56 BN DN FNVNVJ B1 F1 H2U2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 667 mg/kg

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

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956

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

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 230 mg/kg

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

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 95 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 86,113,1946

Related Compounds

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