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

• ChemBase ID: 265676
• Molecular Formular: C10H7NO3S
• Molecular Mass: 221.23248
• Monoisotopic Mass: 221.01466409
• SMILES: c1(c(=O)[nH]c(c2sccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1cccs1
• InChI: InChI=1S/C10H7NO3S/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: QEMPNEIECJTFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705823
• PubChem SID: 164321586
• PubChem CID: 21548074

CALCULATED PROPERTIES

• Acid pKa: 3.6904824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99311304
• LogD (pH = 7.4): -2.4946053
• Log P: 0.8148909
• Molar Refractivity: 56.6926 cm^3
• Polarizability: 20.698938 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%