2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 282968
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(c(n(c(=O)cc1C)CC(=O)NC(C)C)C)C(=O)O
• Canonical SMILES: CC(NC(=O)Cn1c(=O)cc(c(c1C)C(=O)O)C)C
• InChI: InChI=1S/C13H18N2O4/c1-7(2)14-10(16)6-15-9(4)12(13(18)19)8(3)5-11(15)17/h5,7H,6H2,1-4H3,(H,14,16)(H,18,19)
• InChIKey: MTUORDBBNIZVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(isopropylcarbamoyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
• Synonyms: 2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16519446
• PubChem SID: 180668499
• PubChem CID: 56828898

CALCULATED PROPERTIES

• Acid pKa: 3.7655423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9463563
• LogD (pH = 7.4): -3.488743
• Log P: -0.21087444
• Molar Refractivity: 71.0132 cm^3
• Polarizability: 26.462606 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%