2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 113132
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c(SCC(=O)c2ccccc2)nccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C14H11NO3S/c16-12(10-5-2-1-3-6-10)9-19-13-11(14(17)18)7-4-8-15-13/h1-8H,9H2,(H,17,18)
• InChIKey: MJHMABNIGSEYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid

Database IDs

• CAS Number: 142221-23-6
• MDL Number: MFCD00791575
• PubChem SID: 162098567
• PubChem CID: 2046224

CALCULATED PROPERTIES

• Acid pKa: 3.692715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71196014
• LogD (pH = 7.4): -0.76707995
• Log P: 2.413639
• Molar Refractivity: 74.279 cm^3
• Polarizability: 28.16171 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.689

Product Information

• Purity: 95+%