1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 264216
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(c(=O)n(CC(=O)N(CC)CC)ccc1)C(=O)O
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)C(=O)O)CC
• InChI: InChI=1S/C12H16N2O4/c1-3-13(4-2)10(15)8-14-7-5-6-9(11(14)16)12(17)18/h5-7H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: UYOSQISEUBTHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-[(diethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196281
• PubChem SID: 164320126
• PubChem CID: 45792520

CALCULATED PROPERTIES

• Acid pKa: 4.141373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7145295
• LogD (pH = 7.4): -3.4126873
• Log P: -0.3402102
• Molar Refractivity: 66.2137 cm^3
• Polarizability: 24.635761 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%