1-[(cyclohexylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 62429
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1(cn(c(=O)cc1)CC(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C14H18N2O4/c17-12(15-11-4-2-1-3-5-11)9-16-8-10(14(19)20)6-7-13(16)18/h6-8,11H,1-5,9H2,(H,15,17)(H,19,20)
• InChIKey: XEYTUTNANFRADW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclohexylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(cyclohexylcarbamoyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-Cyclohexylcarbamoylmethyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13366974
• PubChem SID: 162028168
• PubChem CID: 29278416

CALCULATED PROPERTIES

• Acid pKa: 3.4193668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6994642
• LogD (pH = 7.4): -3.0283594
• Log P: 0.36957914
• Molar Refractivity: 72.7589 cm^3
• Polarizability: 27.578896 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false