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

• ChemBase ID: 251913
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(c(nc(c2sccc2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1C)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c1-7-8(11(13)14)4-5-9(12-7)10-3-2-6-15-10/h2-6H,1H3,(H,13,14)
• InChIKey: KNFFJSOIYVQTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312062
• PubChem SID: 164307823
• PubChem CID: 8893255

CALCULATED PROPERTIES

• Acid pKa: 3.780796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40820527
• LogD (pH = 7.4): -1.005009
• Log P: 1.9732167
• Molar Refractivity: 57.4029 cm^3
• Polarizability: 23.134937 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%