1-Isoamyl theobromine

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Names

[ CAS No. ]:
1024-65-3

[ Name ]:
1-Isoamyl theobromine

[Synonym ]:
1-Isoamyl-3,7-dimethylxanthine
Theobromine,1-isopentyl
1-Isoamyltheobromine

Chemical & Physical Properties

[ Density]:
1.27g/cm3

[ Boiling Point ]:
436.1ºC at 760mmHg

[ Molecular Formula ]:
C12H18N4O2

[ Molecular Weight ]:
250.29700

[ Flash Point ]:
217.6ºC

[ Exact Mass ]:
250.14300

[ PSA ]:
61.82000

[ LogP ]:
0.47980

[ Vapour Pressure ]:
8.29E-08mmHg at 25°C

[ Index of Refraction ]:
1.613

Toxicological Information

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

Related Compounds

  • 1-Isoamyl-2-methyl-3,3-dibenzyl-5-chloroindolium bromide
  • 1-ISOAMYL GLYCEROL ETHER
  • 1-isoamyl-3-isobutylxanthine
  • 1-isoamyl-3,3-dimethylspiro[indoline-2,3'-(3H)-pyrido(3,4-f)(1,4)benzooxazine]
  • 3-Methyl-1-phenylbutylamine
  • 2-methyl-4-phenyl-1-butanol