2-(methylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 262758
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: C(=O)(c1cc(ncc1)SC)O
• Canonical SMILES: CSc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO2S/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
• InChIKey: KNSRPLWLSAKKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 2-(methylsulfanyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00661390
• PubChem SID: 164318668
• PubChem CID: 12782761

CALCULATED PROPERTIES

• Acid pKa: 3.5903125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27316564
• LogD (pH = 7.4): -1.7120731
• Log P: 1.635831
• Molar Refractivity: 44.2297 cm^3
• Polarizability: 16.685986 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%