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Home Halogens 3-chloro-2-hydroxy-5-phenylbenzoic acid

3-chloro-2-hydroxy-5-phenylbenzoic acid

CAS No.:
1038713-54-0
Catalog Number:
AG019T8L
Molecular Formula:
C13H9ClO3
Molecular Weight:
248.6618
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Product Description
Catalog Number:
AG019T8L
Chemical Name:
3-chloro-2-hydroxy-5-phenylbenzoic acid
CAS Number:
1038713-54-0
Molecular Formula:
C13H9ClO3
Molecular Weight:
248.6618
MDL Number:
MFCD11203649
IUPAC Name:
3-chloro-2-hydroxy-5-phenylbenzoic acid
InChI:
InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
InChI Key:
RJMZIUFNDNYWDU-UHFFFAOYSA-N
SMILES:
Clc1cc(cc(c1O)C(=O)O)c1ccccc1
Properties
Complexity:
276  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.024g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
248.662g/mol
Monoisotopic Mass:
248.024g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  
Literature
Title Journal
Probing the inhibitor selectivity pocket of human 20α-hydroxysteroid dehydrogenase (AKR1C1) with X-ray crystallography and site-directed mutagenesis. Bioorganic & medicinal chemistry letters 20110415
Structure-based optimization and biological evaluation of human 20α-hydroxysteroid dehydrogenase (AKR1C1) salicylic acid-based inhibitors. European journal of medicinal chemistry 20101101
Properties