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

• ChemBase ID: 118670
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(c(SCC(=O)NCCC)nccc1)C(=O)O
• Canonical SMILES: CCCNC(=O)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C11H14N2O3S/c1-2-5-12-9(14)7-17-10-8(11(15)16)4-3-6-13-10/h3-4,6H,2,5,7H2,1H3,(H,12,14)(H,15,16)
• InChIKey: JCUCHGOPMQUHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(propylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(propylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-Oxo-2-(propylamino)ethyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD06810306
• PubChem SID: 162102543
• PubChem CID: 4755015

CALCULATED PROPERTIES

• Acid pKa: 3.6913383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74650717
• LogD (pH = 7.4): -2.2253754
• Log P: 0.95688534
• Molar Refractivity: 66.4534 cm^3
• Polarizability: 25.291197 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.428

Product Information

• Purity: 95+%