6-(methylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 269538
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1(C(=O)O)cnc(SC)cc1
• Canonical SMILES: CSc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H7NO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: LOXVLEHIADFMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(methylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 6-(methylsulfanyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01860214
• PubChem SID: 164325448
• PubChem CID: 819409

CALCULATED PROPERTIES

• Acid pKa: 3.7615666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12534642
• LogD (pH = 7.4): -1.6533641
• Log P: 1.635831
• Molar Refractivity: 44.2297 cm^3
• Polarizability: 16.686502 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%