2-[5-(cyclohexylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 38231
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1(cn(c(=O)cc1)CC(=O)O)C(=O)NC1CCCCC1
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C14H18N2O4/c17-12-7-6-10(8-16(12)9-13(18)19)14(20)15-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,15,20)(H,18,19)
• InChIKey: QKYFZYCCDPTONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(cyclohexylcarbamoyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [5-(cyclohexylcarbamoyl)-2-oxopyridin-1-yl]acetic acid
• Synonyms: (5-Cyclohexylcarbamoyl-2-oxo-2H-pyridin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD12028503
• PubChem SID: 161001538
• PubChem CID: 46737106

CALCULATED PROPERTIES

• Acid pKa: 3.6801581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4753916
• LogD (pH = 7.4): -2.9543693
• Log P: 0.15573508
• 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