2-methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid

• ChemBase ID: 268150
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(c(nc(c2cscc2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1C)c1cscc1
• InChI: InChI=1S/C11H9NO2S/c1-7-9(11(13)14)2-3-10(12-7)8-4-5-15-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: FUCJUGOLMYVBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid
• Synonyms: 2-methyl-6-(thiophen-3-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16547730
• PubChem SID: 164324060
• PubChem CID: 47003235

CALCULATED PROPERTIES

• Acid pKa: 2.139304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39192805
• LogD (pH = 7.4): -0.9810889
• Log P: 1.0492338
• Molar Refractivity: 57.6188 cm^3
• Polarizability: 23.128223 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%