2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 268125
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: c1(c(C(=O)O)cccn1)SC(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(Sc1ncccc1C(=O)O)C)N1CCCC1
• InChI: InChI=1S/C13H16N2O3S/c1-9(12(16)15-7-2-3-8-15)19-11-10(13(17)18)5-4-6-14-11/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)
• InChIKey: QYHDRWXPIQFSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]sulfanyl}pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10689466
• PubChem SID: 164324035
• PubChem CID: 43085409

CALCULATED PROPERTIES

• Acid pKa: 3.6871908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42853737
• LogD (pH = 7.4): -1.9068522
• Log P: 1.2799914
• Molar Refractivity: 74.1124 cm^3
• Polarizability: 28.238804 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%