2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 44534
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(c(=O)[nH]c(cc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1ccccn1
• InChI: InChI=1S/C11H8N2O3/c14-10-7(11(15)16)4-5-9(13-10)8-3-1-2-6-12-8/h1-6H,(H,13,14)(H,15,16)
• InChIKey: YFLVHZXQLBWLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-(pyridin-2-yl)-1H-pyridine-3-carboxylic acid
• Synonyms: 2-Oxo-6-(2-pyridinyl)-1,2-dihydro-3-pyridinecarboxylic acid; 2-oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 56304-42-8
• MDL Number: MFCD11841017
• PubChem SID: 162049297
• PubChem CID: 21548038

CALCULATED PROPERTIES

• Acid pKa: 3.4274263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8513237
• LogD (pH = 7.4): -3.2777429
• Log P: -0.77883387
• Molar Refractivity: 57.2738 cm^3
• Polarizability: 21.103682 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306 °C; 304-306°C; 310 - 312°C
• Hydrophobicity(logP): 0.479

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%