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

• ChemBase ID: 62419
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(cn(c(=O)cc1)CC(=O)N(C)C)C(=O)O
• Canonical SMILES: CN(C(=O)Cn1cc(ccc1=O)C(=O)O)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)9(14)6-12-5-7(10(15)16)3-4-8(12)13/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: FEALAFGIADPYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11115833
• PubChem SID: 162028158
• PubChem CID: 28280497

CALCULATED PROPERTIES

• Acid pKa: 3.5721385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1282396
• LogD (pH = 7.4): -4.5585756
• Log P: -1.2060153
• Molar Refractivity: 56.6414 cm^3
• Polarizability: 20.990286 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false