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Substance Name: 1-Methyl-3-butylxanthine
RN: 31542-48-0
InChIKey: KYWKJKVQLGANBH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H14-N4-O2

Molecular Weight

  • 222.2466
 
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Names and Synonyms

Name of Substance

  • 1-Methyl-3-butylxanthine

Synonyms

  • 3,7-Dihydro-3-butyl-1-methyl-1H-purine-2,6-dione
  • SC 2764
  • Xanthine, 3-butyl-1-methyl-

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-1-methyl-

Registry Numbers

CAS Registry Number

  • 31542-48-0

System Generated Number

  • 0031542480

Structure Descriptors

InChI

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

InChIKey

KYWKJKVQLGANBH-UHFFFAOYSA-N

Smiles

CCCCN1C(=O)N(C)C(=O)c2[nH]cnc12

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 237mg/kg (237mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 653, 1990.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.29 (none)   EXP
Water Solubility 2650 mg/L 25 EST
Vapor Pressure 4.42E-10 mm Hg 25 EST
Henry's Law Constant 3.92E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.62E-11 cm3/molecule-sec 25 EST

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