Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 7-(3-Hydroxypropyl)theophylline
RN: 23146-04-5
InChIKey: QCGRMMZPZDAITA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H14-N4-O3

Molecular Weight

  • 238.2456
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • 7-(3-Hydroxypropyl)theophylline

Synonyms

  • 4-26-00-02367 (Beilstein Handbook Reference)
  • 7-(3-Hydroxypropyl)theophylline
  • 7-(gamma-Hydroxypropyl)theophylline
  • BRN 0263353
  • EINECS 245-453-7
  • gamma-OT
  • NSC 60290
  • Theophylline, 7-(3-hydroxypropyl)-
  • X 991

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 23146-04-5

System Generated Number

  • 0023146045

Structure Descriptors

InChI

1S/C10H14N4O3/c1-12-8-7(9(16)13(2)10(12)17)14(6-11-8)4-3-5-15/h6,15H,3-5H2,1-2H3

InChIKey

QCGRMMZPZDAITA-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2ncn(CCCO)c2C1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 910mg/kg (910mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 190, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.330 (none)   EST
Water Solubility 1.67E+05 mg/L 20 EXP
Atmospheric OH Rate Constant 2.60E-11 cm3/molecule-sec 25 EST

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