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Substance Name: Theobromine, 1-(2'-butenyl)-
RN: 63906-57-0
InChIKey: NEXDOZRNANHHKQ-SNAWJCMRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-N4-O2

Molecular Weight

  • 234.2576
 
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Names and Synonyms

Synonyms

  • 1-Butyl theobromine
  • 1-Crotyl theobromine
  • NSC 74795

Systematic Name

  • Theobromine, 1-(2'-butenyl)-

Registry Numbers

CAS Registry Number

  • 63906-57-0

System Generated Number

  • 0063906570

Structure Descriptors

InChI

1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-5,7H,6H2,1-3H3/b5-4+

InChIKey

NEXDOZRNANHHKQ-SNAWJCMRSA-N

Smiles

C/C=C/Cn1c(=O)c2c(ncn2C)n(c1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 230mg/kg (230mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 intravenous 95mg/kg (95mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse LD50 oral 667mg/kg (667mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.