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191157-01-4 | 3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-, phenylmethyl ester
CAS No: 191157-01-4 Catalog No: AG002F2K MDL No:
Product Description
Catalog Number:
AG002F2K
Chemical Name:
3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-, phenylmethyl ester
CAS Number:
191157-01-4
Molecular Formula:
C13H11NO3
Molecular Weight:
229.2313
IUPAC Name:
benzyl 6-oxo-1H-pyridine-3-carboxylate
InChI:
InChI=1S/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
InChI Key:
HGBIRINXNOIQIR-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(=O)[nH]c1)OCc1ccccc1
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.235g/mol
Monoisotopic Mass:
229.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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