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Home Other Building Blocks Benzoic acid, 4-(1H-benzimidazol-1-ylmethyl)-

Benzoic acid, 4-(1H-benzimidazol-1-ylmethyl)-

CAS No.:
139742-50-0
Catalog Number:
AG001BNH
Molecular Formula:
C15H12N2O2
Molecular Weight:
252.2680
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Product Description
Catalog Number:
AG001BNH
Chemical Name:
Benzoic acid, 4-(1H-benzimidazol-1-ylmethyl)-
CAS Number:
139742-50-0
Molecular Formula:
C15H12N2O2
Molecular Weight:
252.2680
MDL Number:
MFCD02180372
IUPAC Name:
4-(benzimidazol-1-ylmethyl)benzoic acid
InChI:
InChI=1S/C15H12N2O2/c18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2,(H,18,19)
InChI Key:
KLIANJXCGMBICV-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Cn1cnc2c1cccc2
Properties
Complexity:
326  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.09g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
252.273g/mol
Monoisotopic Mass:
252.09g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Literature
Title Journal
Second monoclinic polymorph of 4-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid. Acta crystallographica. Section E, Structure reports online 20111201
Ortho-rhom-bic polymorph of 4-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid. Acta crystallographica. Section E, Structure reports online 20111101
Monoclinic polymorph of 4-[(1H-benz-imidazol-1-yl)meth-yl]benzoic acid. Acta crystallographica. Section E, Structure reports online 20111001
A structure-permeability study of small drug-like molecules. Bioorganic & medicinal chemistry letters 20030224
Properties