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

• ChemBase ID: 101356
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(C(=O)O)cnc(c2sccc2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cccs1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)7-3-4-8(11-6-7)9-2-1-5-14-9/h1-6H,(H,12,13)
• InChIKey: QYGFXNUFKLRCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179408-54-9
• MDL Number: MFCD06410384
• PubChem SID: 162087067
• PubChem CID: 15411144

CALCULATED PROPERTIES

• Acid pKa: 3.743938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.448994
• LogD (pH = 7.4): -1.0716034
• Log P: 2.22338
• Molar Refractivity: 52.8114 cm^3
• Polarizability: 21.370762 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%