1-(benzyloxy)-6-oxo-1,6-dihydropyridine-2-carboxylic acid

• ChemBase ID: 290015
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: O=C(c1cccc(=O)n1OCc1ccccc1)O
• Canonical SMILES: O=c1cccc(n1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c15-12-8-4-7-11(13(16)17)14(12)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: CIUDQXNWTGQYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-6-oxo-1,6-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzyloxy)-6-oxopyridine-2-carboxylic acid
• Synonyms: 1-(Benzyloxy)-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Database IDs

• CAS Number: 210366-15-7
• PubChem SID: 180675546
• PubChem CID: 15450555

CALCULATED PROPERTIES

• Acid pKa: 3.8772252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11608608
• LogD (pH = 7.4): -1.4814682
• Log P: 1.7437406
• Molar Refractivity: 66.2101 cm^3
• Polarizability: 24.451298 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%