1-(pyridine-3-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 271669
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cnccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C11H14N2O4S/c14-11(15)9-3-2-6-13(8-9)18(16,17)10-4-1-5-12-7-10/h1,4-5,7,9H,2-3,6,8H2,(H,14,15)
• InChIKey: YRSNOLUKWDNPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(pyridine-3-sulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09928067
• PubChem SID: 164327579
• PubChem CID: 12098926

CALCULATED PROPERTIES

• Acid pKa: 3.2734919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1763031
• LogD (pH = 7.4): -3.3949342
• Log P: 0.037974395
• Molar Refractivity: 64.0803 cm^3
• Polarizability: 25.656038 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%