CAS 129644-57-1 | Benzoic acid, 2-hydroxy-5-(trifluoromethoxy)- | CAS Number 129644-57-1

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129644-57-1 | Benzoic acid, 2-hydroxy-5-(trifluoromethoxy)-

CAS No: 129644-57-1 Catalog No: AG000Z96 MDL No:MFCD01091003

Product Description

Catalog Number:

AG000Z96

Chemical Name:

Benzoic acid, 2-hydroxy-5-(trifluoromethoxy)-

CAS Number:

129644-57-1

Molecular Formula:

C8H5F3O4

Molecular Weight:

222.1181

MDL Number:

MFCD01091003

IUPAC Name:

2-hydroxy-5-(trifluoromethoxy)benzoic acid

InChI:

InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)

InChI Key:

HNYMLXYADOZCNY-UHFFFAOYSA-N

SMILES:

OC(=O)c1cc(ccc1O)OC(F)(F)F

Properties

Complexity:

241

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

222.014g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

222.119g/mol

Monoisotopic Mass:

222.014g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.7

Literature

Title	Journal
In vitro metabolism of CP-122,721 ((2S,3S)-2-phenyl-3-[(5-trifluoromethoxy-2-methoxy)benzylamino]piperidine), a non-peptide antagonist of the substance P receptor.	Drug metabolism and pharmacokinetics 20071001
Metabolism, pharmacokinetics, and excretion of the substance P receptor antagonist CP-122,721 in humans: structural characterization of the novel major circulating metabolite 5-trifluoromethoxy salicylic acid by high-performance liquid chromatography-tandem mass spectrometry and NMR spectroscopy.	Drug metabolism and disposition: the biological fate of chemicals 20070601
Metabolism and excretion of CP-122,721, a non-peptide antagonist of the neurokinin NK1 receptor, in dogs: identification of the novel cleaved product 5-trifluoromethoxy salicylic acid in plasma.	Xenobiotica; the fate of foreign compounds in biological systems 20070501