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

• ChemBase ID: 45589
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C12H14N2O3/c15-11(9-3-5-13-6-4-9)14-7-1-2-10(8-14)12(16)17/h3-6,10H,1-2,7-8H2,(H,16,17)
• InChIKey: HQGGJAWLHZDKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-Isonicotinoyl-3-piperidinecarboxylic acid; 1-isonicotinoylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444920
• PubChem SID: 162050352
• PubChem CID: 16228353

CALCULATED PROPERTIES

• Acid pKa: 3.0152528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4339982
• LogD (pH = 7.4): -2.9825454
• Log P: -0.3005531
• Molar Refractivity: 61.0008 cm^3
• Polarizability: 23.153769 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%