1-(pyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 24829
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(CC(C(=O)O)CCC1)c1ncccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-4-3-7-13(8-9)10-5-1-2-6-12-10/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)
• InChIKey: QZQCXIGVFAOJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-Pyridin-2-ylpiperidine-3-carboxylic acid; 1-(pyridin-2-yl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 876718-04-6
• MDL Number: MFCD06738899
• PubChem SID: 160988136
• PubChem CID: 6484272

CALCULATED PROPERTIES

• Acid pKa: 4.1917157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04084791
• LogD (pH = 7.4): -0.87275535
• Log P: 0.08299694
• Molar Refractivity: 56.8711 cm^3
• Polarizability: 21.417297 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%