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1024-65-3

1024-65-3结构式
1024-65-3结构式

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英文名 3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione
英文别名 1-Isoamyl-3,7-dimethylxanthine
Theobromine,1-isopentyl
1-Isoamyltheobromine
密度 1.27g/cm3
沸点 436.1ºC at 760mmHg
分子式 C12H18N4O2
分子量 250.29700
闪点 217.6ºC
精确质量 250.14300
PSA 61.82000
LogP 0.47980
蒸汽压 8.29E-08mmHg at 25°C
折射率 1.613

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2390000
CHEMICAL NAME :
Theobromine, 1-isopentyl-
CAS REGISTRY NUMBER :
1024-65-3
LAST UPDATED :
199009
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C12-H18-N4-O2
MOLECULAR WEIGHT :
250.34
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 F1 HY2&2

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 :
772 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 :
222 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 :
200 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