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

• ChemBase ID: 263865
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: c1(n(c(cn1)Cl)C)CC(=O)OCC.Cl
• Canonical SMILES: Cn1c(CC(=O)OCC)ncc1Cl.Cl
• InChI: InChI=1S/C8H11ClN2O2.ClH/c1-3-13-8(12)4-7-10-5-6(9)11(7)2;/h5H,3-4H2,1-2H3;1H
• InChIKey: ZWSKLTDSVRSQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196188
• PubChem SID: 164319775
• PubChem CID: 45792435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8113198
• LogD (pH = 7.4): 0.9139853
• Log P: 0.91550237
• Molar Refractivity: 49.0179 cm^3
• Polarizability: 19.032269 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%