1-Ethyl theobromine

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Names

[ CAS No. ]:
39832-36-5

[ Name ]:
1-Ethyl theobromine

[Synonym ]:
1-Ethyl-3,7-dimethyl-xanthine
Theobromine,1-ethyl
1H-Purine-2,6-dione,1-ethyl-3,7-dihydro-3,7-dimethyl
1-ethyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
1-Ethyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
1-Aethyl-3,7-dimethyl-3,7-dihydro-purin-2,6-dion
1-Ethyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
1-Ethyl theobromine
3,7-dimethyl-1-ethyl-xanthine
ethyl-1 dimethyl-3,7-xanthine

Chemical & Physical Properties

[ Density]:
1.39g/cm3

[ Boiling Point ]:
420.9ºC at 760 mmHg

[ Molecular Formula ]:
C9H12N4O2

[ Molecular Weight ]:
208.21700

[ Flash Point ]:
208.4ºC

[ Exact Mass ]:
208.09600

[ PSA ]:
61.82000

[ Index of Refraction ]:
1.656

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2380000
CHEMICAL NAME :
Theobromine, 1-ethyl-
CAS REGISTRY NUMBER :
39832-36-5
BEILSTEIN REFERENCE NO. :
0225307
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H12-N4-O2
MOLECULAR WEIGHT :
208.25
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 F1 H2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
61 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

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Bromoethane
  • Theobromine
  • Ethyl iodide
  • 2-ethoxy-3,7-dimethyl-3,7-dihydro-purin-6-one
  • Diethyl sulfate
  • Ethyl 4-methylbenzenesulfonate

DownStream

  • methylamine
  • Ammonia

Related Compounds

  • 1-ethyl-2-methylcyclopenta-1,3-diene,zirconium(4+),dichloride
  • 1-Ethyl-1-methylpropyl hydroperoxide
  • (1-ethyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)methanamine
  • [1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
  • (1-ethyl-3-methyl-1H-pyrazol-4-yl)(phenyl)methanone
  • 1-ethyl-3-pyridin-3-ylthiourea
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • 1-[(Prop-2-en-1-yloxy)carbonyl]-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
  • tert-butyl N-(4-cyclopropyl-1-oxopentan-2-yl)-N-methylcarbamate
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • (2S,5S)-5-phenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde