2-{[(4-carbamoylphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 257296
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(c(SCc2ccc(C(=O)N)cc2)nccc1)C(=O)O
• Canonical SMILES: NC(=O)c1ccc(cc1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C14H12N2O3S/c15-12(17)10-5-3-9(4-6-10)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H2,15,17)(H,18,19)
• InChIKey: JEDLXWWGNJKFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-carbamoylphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(4-carbamoylphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[4-(aminocarbonyl)benzyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD09929717
• PubChem SID: 164313206
• PubChem CID: 24691449

CALCULATED PROPERTIES

• Acid pKa: 3.6972442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26332715
• LogD (pH = 7.4): -1.2162523
• Log P: 1.9593335
• Molar Refractivity: 77.9699 cm^3
• Polarizability: 29.113464 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%