1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 35072
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c[nH]c(=O)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H14N2O4/c15-10-2-1-9(7-13-10)11(16)14-5-3-8(4-6-14)12(17)18/h1-2,7-8H,3-6H2,(H,13,15)(H,17,18)
• InChIKey: IXNULTKZCDKNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(6-Oxo-1,6-dihydropyridin-3-yl)carbonyl]-piperidine-4-carboxylic acid; 1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 697257-26-4
• MDL Number: MFCD09942648
• PubChem SID: 160998379
• PubChem CID: 3605122

CALCULATED PROPERTIES

• Acid pKa: 4.3755903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9908593
• LogD (pH = 7.4): -3.7432709
• Log P: -0.8345641
• Molar Refractivity: 64.042 cm^3
• Polarizability: 23.927576 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false