4,5-dimethyl-1H-imidazole hydrochloride

• ChemBase ID: 241786
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: n1c(c([nH]c1)C)C.Cl
• Canonical SMILES: Cc1[nH]cnc1C.Cl
• InChI: InChI=1S/C5H8N2.ClH/c1-4-5(2)7-3-6-4;/h3H,1-2H3,(H,6,7);1H
• InChIKey: RKSANQPKBITNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 4,5-dimethyl-1H-imidazole hydrochloride
• Synonyms: 4,5-dimethyl-1H-imidazole hydrochloride

Database IDs

• CAS Number: 53316-51-1
• MDL Number: MFCD09743540
• PubChem SID: 164297696
• PubChem CID: 15556999

CALCULATED PROPERTIES

• Acid pKa: 15.04221
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8049726
• LogD (pH = 7.4): -0.03819757
• Log P: 0.18570729
• Molar Refractivity: 28.754 cm^3
• Polarizability: 10.668115 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.459

Product Information

• Purity: 95%; 97%