1-(pyridine-3-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 45906
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C12H14N2O3/c15-11(9-4-3-6-13-8-9)14-7-2-1-5-10(14)12(16)17/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
• InChIKey: JRQWUONIXFUCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(3-Pyridinylcarbonyl)-2-piperidine-carboxylic acid; 1-(pyridin-3-ylcarbonyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 67691-59-2
• MDL Number: MFCD08444828
• PubChem SID: 162050669
• PubChem CID: 16228264

CALCULATED PROPERTIES

• Acid pKa: 3.1568713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.497574
• LogD (pH = 7.4): -2.8088925
• Log P: -0.0818716
• Molar Refractivity: 60.7448 cm^3
• Polarizability: 23.15427 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): 0.621

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%