ethyl 2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2-oxoacetate

• ChemBase ID: 264189
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: c1(n(c(cn1)Cl)C)C(=O)C(=O)OCC
• Canonical SMILES: Cn1c(ncc1Cl)C(=O)C(=O)OCC
• InChI: InChI=1S/C8H9ClN2O3/c1-3-14-8(13)6(12)7-10-4-5(9)11(7)2/h4H,3H2,1-2H3
• InChIKey: ORVXECKTYSRMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(5-chloro-1-methylimidazol-2-yl)-2-oxoacetate
• Synonyms: ethyl 2-(5-chloro-1-methyl-1H-imidazol-2-yl)-2-oxoacetate

Database IDs

• MDL Number: MFCD13196275
• PubChem SID: 164320099
• PubChem CID: 45792513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0281123
• LogD (pH = 7.4): 1.0283264
• Log P: 1.0283291
• Molar Refractivity: 49.908 cm^3
• Polarizability: 19.184805 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%