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

• ChemBase ID: 62373
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(c(=O)n(CC(=O)N(C)C)ccc1)C(=O)O
• Canonical SMILES: CN(C(=O)Cn1cccc(c1=O)C(=O)O)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)8(13)6-12-5-3-4-7(9(12)14)10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: WECXQSWIARDNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(dimethylcarbamoyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-[(dimethylcarbamoyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 1-Dimethylcarbamoylmethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09756132
• PubChem SID: 162028112
• PubChem CID: 22308797

CALCULATED PROPERTIES

• Acid pKa: 3.9902809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5726414
• LogD (pH = 7.4): -4.2184443
• Log P: -1.0538261
• Molar Refractivity: 56.7165 cm^3
• Polarizability: 20.990286 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%