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1001414-50-1 | 3-Pyridinecarboxylic acid, 1-[(3,4-difluorophenyl)methyl]-1,2-dihydro-2-oxo-, methyl ester
CAS No: 1001414-50-1 Catalog No: AG00013B MDL No:MFCD23135847
Product Description
Catalog Number:
AG00013B
Chemical Name:
3-Pyridinecarboxylic acid, 1-[(3,4-difluorophenyl)methyl]-1,2-dihydro-2-oxo-, methyl ester
CAS Number:
1001414-50-1
Molecular Formula:
C14H11F2NO3
Molecular Weight:
279.2388
MDL Number:
MFCD23135847
IUPAC Name:
methyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
InChI:
InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-2-6-17(13(10)18)8-9-4-5-11(15)12(16)7-9/h2-7H,8H2,1H3
InChI Key:
KPTBRNBQIFSESB-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.243g/mol
Monoisotopic Mass:
279.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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