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Substance Name: 1-Butyltheobromine
RN: 1143-30-2
UNII: AMU665LKFR
InChIKey: ZCUPBJOZMPROIJ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C11-H16-N4-O2

Molecular Weight

  • 236.2734
 
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Names and Synonyms

Name of Substance

  • 1-Butyltheobromine

Synonyms

  • 1-Butyltheobromine
  • 1-n-Butyl-3,7-dimethylxanthine
  • 4-26-00-02348 (Beilstein Handbook Reference)
  • BRN 0026680
  • NSC 3111
  • UNII-AMU665LKFR

Systematic Names

  • 1H-Purine-2,6-dione, 1-butyl-3,7-dihydro-3,7-dimethyl- (9CI)
  • Theobromine, 1-butyl-

Registry Numbers

CAS Registry Number

  • 1143-30-2

FDA UNII

  • AMU665LKFR

System Generated Number

  • 0001143302

Structure Descriptors

InChI

1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h7H,4-6H2,1-3H3

InChIKey

ZCUPBJOZMPROIJ-UHFFFAOYSA-N

Smiles

CCCCn1c(=O)c2c(ncn2C)n(c1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 167mg/kg (167mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 108 deg C   EXP
log P (octanol-water) 1.630 (none)   EST
Water Solubility 5600 mg/L 30 EXP
Atmospheric OH Rate Constant 2.63E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.