6-methyl-2-(phenylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 240435
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: c1(c(C(=O)O)ccc(n1)C)Sc1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)Sc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H11NO2S/c1-9-7-8-11(13(15)16)12(14-9)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
• InChIKey: XHFRWZHWRQHZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(phenylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(phenylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 6-methyl-2-(phenylsulfanyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00446222
• PubChem SID: 164296345
• PubChem CID: 809546

CALCULATED PROPERTIES

• Acid pKa: 3.7396905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5074972
• LogD (pH = 7.4): 0.013839343
• Log P: 3.15681
• Molar Refractivity: 68.7464 cm^3
• Polarizability: 26.164297 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%