2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 117223
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(c(=O)n(ccc1)Cc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccccn1
• InChI: InChI=1S/C12H10N2O3/c15-11-10(12(16)17)5-3-7-14(11)8-9-4-1-2-6-13-9/h1-7H,8H2,(H,16,17)
• InChIKey: LZQQRWQKKUWSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Oxo-1-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09240611
• PubChem SID: 162102081
• PubChem CID: 16835888

CALCULATED PROPERTIES

• Acid pKa: 3.5442324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3981917
• LogD (pH = 7.4): -2.889022
• Log P: -0.39955476
• Molar Refractivity: 60.9498 cm^3
• Polarizability: 22.862213 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.825

Product Information

• Purity: 95+%