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

• ChemBase ID: 80580
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1c(ccc1)c1cncc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccs1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)
• InChIKey: DFWKRZGYBOVSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(Thiophen-2-yl)nicotinic acid; 5-(Thien-2-yl)nicotinic acid; 5-(2-THIENYL)NICOTINIC ACID

Database IDs

• CAS Number: 306934-96-3
• MDL Number: MFCD02682027
• PubChem SID: 162067700
• PubChem CID: 2776322

CALCULATED PROPERTIES

• Acid pKa: 3.8688416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05578842
• LogD (pH = 7.4): -1.459565
• Log P: 1.5567158
• Molar Refractivity: 53.1834 cm^3
• Polarizability: 21.36342 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277-278°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%