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

• ChemBase ID: 264397
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: c1(n(c(cn1)Cl)C)C(C(=O)OCC)O
• Canonical SMILES: Cn1c(C(C(=O)OCC)O)ncc1Cl
• InChI: InChI=1S/C8H11ClN2O3/c1-3-14-8(13)6(12)7-10-4-5(9)11(7)2/h4,6,12H,3H2,1-2H3
• InChIKey: ZAODVFXYWSIDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368213
• PubChem SID: 164320307
• PubChem CID: 47002196

CALCULATED PROPERTIES

• Acid pKa: 11.094204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17745198
• LogD (pH = 7.4): 0.19995819
• Log P: 0.20034392
• Molar Refractivity: 50.3561 cm^3
• Polarizability: 19.719631 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%