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Substance Name: (1,1'-Biphenyl)-4-butanoic acid, 2',4'-difluoro-alpha-methyl-gamma-oxo-, (+-)-, compd. with benzenemethanamine (1:1)
RN: 161692-96-2
InChIKey: MTGYJJWHIOMQQF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H13-F2-O3.C7-H9-N

Molecular Weight

  • 411.4457
 
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Names and Synonyms

Synonym

  • Benzenemethanamine, (+-)-2',4'-difluoro-alpha-methyl-gamma-oxo(1,1'-biphenyl)-4-butanoate

Systematic Name

  • (1,1'-Biphenyl)-4-butanoic acid, 2',4'-difluoro-alpha-methyl-gamma-oxo-, (+-)-, compd. with benzenemethanamine (1:1)

Registry Numbers

CAS Registry Number

  • 161692-96-2

System Generated Number

  • 0161692962

Molecular Formulas

Molecular Formula

  • C17-H13-F2-O3.C7-H9-N

Molecular Formula Fragments

  • C17-H13-F2-O3
  • C7-H9-N
  • COMPONENT

Structure Descriptors

InChI

1S/C17H14F2O3.C7H9N/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19;8-6-7-4-2-1-3-5-7/h2-7,9-10H,8H2,1H3,(H,21,22);1-5H,6,8H2

InChIKey

MTGYJJWHIOMQQF-UHFFFAOYSA-N

Smiles

CC(CC(=O)c1ccc(cc1)c2ccc(cc2F)F)C(=O)O.c1ccc(cc1)CN

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 500mg/kg (500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 59, Pg. 2705, 1994.