1-(pyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 90945
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2ncccc2)CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-4-7-13(8-5-9)10-3-1-2-6-12-10/h1-3,6,9H,4-5,7-8H2,(H,14,15)
• InChIKey: NUPQTEYBFNCZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(Pyridin-2-yl)piperidine-4-carboxylic acid 97%

Database IDs

• CAS Number: 685827-70-7
• MDL Number: MFCD06796180
• PubChem SID: 162077649
• PubChem CID: 17750381

CALCULATED PROPERTIES

• Acid pKa: 4.216928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11088444
• LogD (pH = 7.4): -1.0253469
• Log P: -0.06862845
• Molar Refractivity: 57.0251 cm^3
• Polarizability: 21.417322 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154(dec.)°C

Safety Information

• Storage Warning: Harmful