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Substance Name: Theobromine, 1-propyl-
RN: 63906-63-8
InChIKey: XJKSERUTELYNMR-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Human Data
  • Mutation Data

Molecular Formula

  • C10-H14-N4-O2

Molecular Weight

  • 222.2466
 
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Names and Synonyms

Synonyms

  • 1-n-Propyl-3,7-dimethylxanthine
  • 1-Propyl theobromine
  • 4-26-00-02347 (Beilstein Handbook Reference)
  • BRN 0023217

Systematic Name

  • Theobromine, 1-propyl-

Registry Numbers

CAS Registry Number

  • 63906-63-8

System Generated Number

  • 0063906638

Structure Descriptors

InChI

1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3

InChIKey

XJKSERUTELYNMR-UHFFFAOYSA-N

Smiles

CCCN1C(=O)N(C)c2ncn(C)c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 26mg/kg (26mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

GASTROINTESTINAL: NAUSEA OR VOMITING

SKIN AND APPENDAGES (SKIN): SWEATING: OTHER
Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse LD50 intravenous 126mg/kg (126mg/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
log P (octanol-water) 1.140 (none)   EST
Water Solubility 1.38E+04 mg/L 30 EXP
Atmospheric OH Rate Constant 2.49E-11 cm3/molecule-sec 25 EST

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