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Substance Name: 7-Butyltheophylline
RN: 1021-65-4
UNII: N2R6WU63DY
InChIKey: CPRWWXKLQNLTSZ-UHFFFAOYSA-N

Molecular Formula

  • C11-H16-N4-O2

Molecular Weight

  • 236.2734
 
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Names and Synonyms

Results Name

  • 7-Butyltheophylline

Name of Substance

  • 7-Butyltheophylline

Synonyms

  • 3,7-Dihydro-7-butyl-1,3-dimethyl-1H-purine-2,6-dione
  • 4-26-00-02349 (Beilstein Handbook Reference)
  • 7-Butyltheophylline
  • BRN 0250158
  • UNII-N2R6WU63DY

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 1021-65-4

FDA UNII

  • N2R6WU63DY

System Generated Number

  • 0001021654

Structure Descriptors

InChI

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

InChIKey

CPRWWXKLQNLTSZ-UHFFFAOYSA-N

Smiles

CCCCn1cnc2c1c(=O)n(c(=O)n2C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 272mg/kg (272mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 oral 617mg/kg (617mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.630 (none)   EST
Water Solubility 3690 mg/L 30 EXP
Atmospheric OH Rate Constant 2.32E-11 cm3/molecule-sec 25 EST

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