Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzenebutanoic acid, 4-chloro-alpha-((1-methylethyl)amino)-gamma-oxo-, hydrate
RN: 139084-66-5
InChIKey: XUNABFHVXQPMOS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H16-Cl-N-O3.H2-O

Molecular Weight

  • 269.7264
 
* 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

Synonym

  • 4-Chloro-alpha-((1-methylethyl)amino)-gamma-oxobenzenebutanoic acid hydrate

Systematic Name

  • Benzenebutanoic acid, 4-chloro-alpha-((1-methylethyl)amino)-gamma-oxo-, hydrate

Registry Numbers

CAS Registry Number

  • 139084-66-5

System Generated Number

  • 0139084665

Molecular Formulas

Molecular Formula

  • C13-H16-Cl-N-O3.H2-O

Molecular Formula Fragments

  • C13-H16-Cl-N-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C13H16ClNO3/c1-8(2)15-11(13(17)18)7-12(16)9-3-5-10(14)6-4-9/h3-6,8,11,15H,7H2,1-2H3,(H,17,18)

InChIKey

XUNABFHVXQPMOS-UHFFFAOYSA-N

Smiles

CC(C)NC(CC(=O)c1ccc(cc1)Cl)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1020mg/kg (1020mg/kg)   Polish Journal of Pharmacology and Pharmacy. Vol. 43, Pg. 271, 1991.
mouse LD50 oral 2500mg/kg (2500mg/kg)   Polish Journal of Pharmacology and Pharmacy. Vol. 43, Pg. 271, 1991.