2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 230760
• Molecular Formular: C15H12F2N2O4S
• Molecular Mass: 354.3285864
• Monoisotopic Mass: 354.04858431
• SMILES: c1(c(SCC(=O)Nc2c(OC(F)F)cccc2)nccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1OC(F)F)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C15H12F2N2O4S/c16-15(17)23-11-6-2-1-5-10(11)19-12(20)8-24-13-9(14(21)22)4-3-7-18-13/h1-7,15H,8H2,(H,19,20)(H,21,22)
• InChIKey: HJKGNQBYZRTBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[({[2-(difluoromethoxy)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Difluoromethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid

Database IDs

• MDL Number: MFCD03949346
• PubChem SID: 164286670
• PubChem CID: 2341504

CALCULATED PROPERTIES

• Acid pKa: 3.6913223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1608144
• LogD (pH = 7.4): -0.31806174
• Log P: 2.8642268
• Molar Refractivity: 85.2113 cm^3
• Polarizability: 31.45582 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101°C
• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%