6-oxo-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 62420
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(cn(c(=O)cc1)CC(=O)N1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCCC1)Cn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c16-11-5-4-10(13(18)19)8-15(11)9-12(17)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,18,19)
• InChIKey: RBMDHYRPIUPRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyridine-3-carboxylic acid
• Synonyms: 6-Oxo-1-(2-oxo-2-piperidin-1-yl-ethyl)-1,6-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12620351
• PubChem SID: 162028159
• PubChem CID: 29788777

CALCULATED PROPERTIES

• Acid pKa: 3.5413997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3074887
• LogD (pH = 7.4): -3.7182527
• Log P: -0.3556492
• Molar Refractivity: 68.7834 cm^3
• Polarizability: 25.752014 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false