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

• ChemBase ID: 67539
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(CCC(CC1)C(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)
• InChIKey: UISWRUUBFFHGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93913-86-1
• MDL Number: MFCD08235220
• PubChem SID: 162033274
• PubChem CID: 1268289

CALCULATED PROPERTIES

• Acid pKa: 4.1630526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2650155
• LogD (pH = 7.4): -0.29778886
• Log P: -0.27435473
• Molar Refractivity: 56.7116 cm^3
• Polarizability: 21.413012 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%