methyl 5-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 286477
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1([nH]c(=O)[nH]c1C)C(=O)OC
• Canonical SMILES: Cc1c(C(=O)OC)[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H8N2O3/c1-3-4(5(9)11-2)8-6(10)7-3/h1-2H3,(H2,7,8,10)
• InChIKey: CQKURVPYALSWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-methyl-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: methyl 5-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD21362572
• PubChem SID: 180672008
• PubChem CID: 14677122

CALCULATED PROPERTIES

• Acid pKa: 9.329813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.15900801
• LogD (pH = 7.4): -0.1636399
• Log P: -0.15894859
• Molar Refractivity: 38.2381 cm^3
• Polarizability: 14.054472 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%