2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 37096
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1cccc(c1C1=NC(C(=O)N1)(C)CC)C(=O)O
• Canonical SMILES: CCC1(C)N=C(NC1=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-3-12(2)11(18)14-9(15-12)8-7(10(16)17)5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: BXOKENWBKGSFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-ethyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(4-Ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid

Database IDs

• MDL Number: MFCD12028093
• PubChem SID: 161000403
• PubChem CID: 13250645

CALCULATED PROPERTIES

• Acid pKa: 3.6558623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7565963
• LogD (pH = 7.4): -2.2285364
• Log P: 1.0999744
• Molar Refractivity: 63.5555 cm^3
• Polarizability: 24.079071 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false