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

• ChemBase ID: 61167
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1(c(=O)[nH]c(cc1)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1ccco1
• InChI: InChI=1S/C10H7NO4/c12-9-6(10(13)14)3-4-7(11-9)8-2-1-5-15-8/h1-5H,(H,11,12)(H,13,14)
• InChIKey: VQKSLZHHOKQLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(2-Furyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 6-(furan-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14705688
• PubChem SID: 162026908
• PubChem CID: 21548049

CALCULATED PROPERTIES

• Acid pKa: 3.2186213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2975311
• LogD (pH = 7.4): -3.480204
• Log P: -0.037743825
• Molar Refractivity: 52.1936 cm^3
• Polarizability: 18.928398 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Partition Coefficient: 0.366
• Hydrophobicity(logP): 1.054

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds