3-(piperidin-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 101212
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(c(N2CCCCC2)cccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1N1CCCCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)10-9(5-4-6-12-10)13-7-2-1-3-8-13/h4-6H,1-3,7-8H2,(H,14,15)
• InChIKey: QIWMAMIMWHCYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(piperidin-1-yl)pyridine-2-carboxylic acid
• Synonyms: 3-piperidinopyridine-2-carboxylic acid

Database IDs

• CAS Number: 898289-01-5
• MDL Number: MFCD09025831
• PubChem SID: 162087904
• PubChem CID: 18525731

CALCULATED PROPERTIES

• Acid pKa: 1.5837631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20124918
• LogD (pH = 7.4): -0.98982334
• Log P: 0.3052768
• Molar Refractivity: 57.3559 cm^3
• Polarizability: 21.398632 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%