5-(chloromethyl)-1-(cyclohexylmethyl)-1H-imidazole hydrochloride

• ChemBase ID: 44424
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: n1(c(cnc1)CCl)CC1CCCCC1.Cl
• Canonical SMILES: ClCc1cncn1CC1CCCCC1.Cl
• InChI: InChI=1S/C11H17ClN2.ClH/c12-6-11-7-13-9-14(11)8-10-4-2-1-3-5-10;/h7,9-10H,1-6,8H2;1H
• InChIKey: VBWUEMWVNKRURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07698601
• PubChem SID: 162049187
• PubChem CID: 18670822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2249455
• LogD (pH = 7.4): 2.6675322
• Log P: 2.6999784
• Molar Refractivity: 59.3989 cm^3
• Polarizability: 22.880997 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%