Home Other Building Blocks 3-(2-Pyrimidinylmethyl)Benzoic Acid

3-(2-Pyrimidinylmethyl)Benzoic Acid

CAS No.:
562803-69-4
Catalog Number:
AG0039KA
Molecular Formula:
C12H10N2O2
Molecular Weight:
214.2200
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Product Description
Catalog Number:
AG0039KA
Chemical Name:
3-(2-Pyrimidinylmethyl)Benzoic Acid
CAS Number:
562803-69-4
Molecular Formula:
C12H10N2O2
Molecular Weight:
214.2200
MDL Number:
MFCD18826004
IUPAC Name:
3-(pyrimidin-2-ylmethyl)benzoic acid
InChI:
InChI=1S/C12H10N2O2/c15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1-7H,8H2,(H,15,16)
InChI Key:
CZXRPFHLIMKLEM-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)Cc1ncccn1
Properties
Complexity:
239  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.074g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
214.224g/mol
Monoisotopic Mass:
214.074g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
63.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
A structure-permeability study of small drug-like molecules. Bioorganic & medicinal chemistry letters 20030224
Properties