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

• ChemBase ID: 261223
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(n(ccn1)C)CC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)Cc1nccn1C.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-3-12-8(11)6-7-9-4-5-10(7)2;/h4-5H,3,6H2,1-2H3;1H
• InChIKey: NFMPVVVZKGTNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912821
• PubChem SID: 164317133
• PubChem CID: 45791741

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5729679
• Log P: 0.59644705
• Molar Refractivity: 44.212 cm^3
• Polarizability: 17.062723 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.021530082

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%