1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 255778
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cnccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C11H14N2O4S/c14-11(15)9-3-6-13(7-4-9)18(16,17)10-2-1-5-12-8-10/h1-2,5,8-9H,3-4,6-7H2,(H,14,15)
• InChIKey: RBKAABCGXZKFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(pyridin-3-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09951512
• PubChem SID: 164311688
• PubChem CID: 3243078

CALCULATED PROPERTIES

• Acid pKa: 3.2318833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.372092
• LogD (pH = 7.4): -3.5589411
• Log P: -0.117933065
• Molar Refractivity: 64.2343 cm^3
• Polarizability: 25.656042 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -0.334

Product Information

• Purity: 95%