1-Butyl theobromine

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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

  • 1-butyl-4-(2-phenyl-1H-indol-3-yl)azetidin-2-one
  • 1-butyl-1-[9-(1-butylpyrrolidin-1-ium-1-yl)nonyl]pyrrolidin-1-ium,dibromide
  • 1-butyl-3-(5-methyl-1,2-benzothiazol-3-yl)urea
  • 1-butyl-3-(4-nitrophenyl)sulfonylurea
  • 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide,bromide
  • 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene
  • 1-[4-bromo-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)benzoyl]-3-hydroxyazetidine-3-carboxylic acid
  • 1-[3-cyclopropyl-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-N-methylpropanamido]cyclopropane-1-carboxylic acid
  • 2-[N-cyclopropyl-8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)octanamido]acetic acid
  • 5-[(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]cyclohex-3-ene-1-carboxylic acid
  • 4-[8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)octanamido]-3-hydroxybutanoic acid
  • 7-[(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]heptanoic acid
  • 2-{[(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]oxy}-3-methoxypropanoic acid
  • rac-2-ethyl-2-{[(1R,3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexyl]formamido}butanoic acid
  • 2-[(2S)-1-[4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-methoxybutanoyl]piperidin-2-yl]acetic acid
  • 1-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,3-thiazole-5-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
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