5-[2-(methylsulfanyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 290791
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: O=C(O)c1cncc(c2ccccc2SC)c1
• Canonical SMILES: CSc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2S/c1-17-12-5-3-2-4-11(12)9-6-10(13(15)16)8-14-7-9/h2-8H,1H3,(H,15,16)
• InChIKey: JWTQHAHPYZFVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(methylsulfanyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-(2-(Methylthio)phenyl)nicotinic acid

Database IDs

• CAS Number: 1261964-02-6
• PubChem SID: 180676322
• PubChem CID: 53223284

CALCULATED PROPERTIES

• Acid pKa: 3.9479995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91451544
• LogD (pH = 7.4): -0.604441
• Log P: 2.3245256
• Molar Refractivity: 69.0524 cm^3
• Polarizability: 27.599836 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%