1-(pyridine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 33184
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ncccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C12H14N2O3/c15-11(10-3-1-2-6-13-10)14-7-4-9(5-8-14)12(16)17/h1-3,6,9H,4-5,7-8H2,(H,16,17)
• InChIKey: YXSXPCQHCMZSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid; 1-(2-pyridinylcarbonyl)-4-piperidinecarboxylic acid; 1-(Pyridin-2-ylcarbonyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 67691-62-7
• MDL Number: MFCD08442613
• PubChem SID: 160996491
• PubChem CID: 16769423

CALCULATED PROPERTIES

• Acid pKa: 3.774217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2170724
• LogD (pH = 7.4): -2.7626336
• Log P: 0.5125268
• Molar Refractivity: 60.7828 cm^3
• Polarizability: 23.15912 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%