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Home Other Building Blocks 2-Hydroxy-5-(trifluoromethoxy)benzoic acid

2-Hydroxy-5-(trifluoromethoxy)benzoic acid

CAS No.:
129644-57-1
Catalog Number:
AG000Z96
Molecular Formula:
C8H5F3O4
Molecular Weight:
222.1181
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$107
- +
5g
98%
In Stock USA
United States
$450
- +
10g
98%
In Stock USA
United States
$800
- +
Product Description
Catalog Number:
AG000Z96
Chemical Name:
2-Hydroxy-5-(trifluoromethoxy)benzoic acid
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:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.014g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
222.119g/mol
Monoisotopic Mass:
222.014g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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
Properties