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

• ChemBase ID: 260797
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)c2ncccc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C12H14N2O3/c15-11(10-5-1-2-6-13-10)14-7-3-4-9(8-14)12(16)17/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)
• InChIKey: JYSSUXMJWSBYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443194
• PubChem SID: 164316707
• PubChem CID: 16769943

CALCULATED PROPERTIES

• Acid pKa: 3.824471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0123628
• LogD (pH = 7.4): -2.5836098
• Log P: 0.66843426
• Molar Refractivity: 60.6288 cm^3
• Polarizability: 23.159117 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.077

Product Information

• Purity: 95%