2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 230717
• Molecular Formular: C15H12N2O5S
• Molecular Mass: 332.33118
• Monoisotopic Mass: 332.04669249
• SMILES: c1(c(SCC(=O)Nc2cc3c(OCO3)cc2)nccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C15H12N2O5S/c18-13(7-23-14-10(15(19)20)2-1-5-16-14)17-9-3-4-11-12(6-9)22-8-21-11/h1-6H,7-8H2,(H,17,18)(H,19,20)
• InChIKey: MGFLEZYZZVBLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Benzo[1,3]dioxol-5-ylcarbamoylmethylsulfanyl)-nicotinic acid

Database IDs

• MDL Number: MFCD03123088
• PubChem SID: 164286627
• PubChem CID: 859322

CALCULATED PROPERTIES

• Acid pKa: 3.6913223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.01496102
• LogD (pH = 7.4): -1.4639056
• Log P: 1.7183733
• Molar Refractivity: 84.5061 cm^3
• Polarizability: 31.859 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%