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

• ChemBase ID: 811497
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: n1c(cccc1c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)c1cccs1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)8-4-1-3-7(11-8)9-5-2-6-14-9/h1-6H,(H,12,13)
• InChIKey: CHHWBAMXISYONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(thiophen-2-yl)pyridine-2-carboxylic acid
• Synonyms: 6-THIEN-2-YLPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887981-86-4

CALCULATED PROPERTIES

• Acid pKa: 0.71535695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72904265
• LogD (pH = 7.4): -0.7255462
• Log P: 2.6092303
• Molar Refractivity: 52.4394 cm^3
• Polarizability: 21.3758 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%