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

• ChemBase ID: 45908
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1cnccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C12H14N2O3/c15-11(10-2-1-5-13-8-10)14-6-3-9(4-7-14)12(16)17/h1-2,5,8-9H,3-4,6-7H2,(H,16,17)
• InChIKey: QLIKYTOUENHOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Pyridinylcarbonyl)-4-piperidine-carboxylic acid; 1-(pyridin-3-ylcarbonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00434437
• PubChem SID: 162050671
• PubChem CID: 943291

CALCULATED PROPERTIES

• Acid pKa: 3.0881996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6135296
• LogD (pH = 7.4): -3.1468728
• Log P: -0.5499734
• Molar Refractivity: 61.1548 cm^3
• Polarizability: 23.154379 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%