5-(chloromethyl)-1-(2-methoxyethyl)-1H-imidazole hydrochloride

• ChemBase ID: 144094
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: COCCn1cncc1CCl.Cl
• Canonical SMILES: COCCn1cncc1CCl.Cl
• InChI: InChI=1S/C7H11ClN2O.ClH/c1-11-3-2-10-6-9-5-7(10)4-8;/h5-6H,2-4H2,1H3;1H
• InChIKey: BDRMMNDHPKXYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(2-methoxyethyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-1-(2-methoxyethyl)imidazole hydrochloride
• Synonyms: 5-(Chloromethyl)-1-(2-methoxyethyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD13186221
• PubChem SID: 162238311
• PubChem CID: 18670786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06692657
• LogD (pH = 7.4): 0.5073341
• Log P: 0.53871953
• Molar Refractivity: 44.6974 cm^3
• Polarizability: 16.987307 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H12Cl2N2O

DETAILS

Sigma Aldrich - CBR00853

Other Notes
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