ethyl 2-(1-methyl-1H-imidazol-2-yl)-2-oxoacetate

• ChemBase ID: 31023
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(C(=O)C(=O)OCC)n(ccn1)C
• Canonical SMILES: CCOC(=O)C(=O)c1nccn1C
• InChI: InChI=1S/C8H10N2O3/c1-3-13-8(12)6(11)7-9-4-5-10(7)2/h4-5H,3H2,1-2H3
• InChIKey: UFHSIGMMKGIGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-1H-imidazol-2-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(1-methylimidazol-2-yl)-2-oxoacetate
• Synonyms: (1-Methyl-1H-imidazol-2-yl)-oxo-acetic acid ethyl ester; ethyl 2-(1-methyl-1H-imidazol-2-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD02703593
• PubChem SID: 160994330
• PubChem CID: 4160985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7055895
• LogD (pH = 7.4): 0.70922714
• Log P: 0.70927376
• Molar Refractivity: 45.1021 cm^3
• Polarizability: 17.186962 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.192

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%