2-methyl-1-(prop-2-yn-1-yl)-1H-imidazole hydrochloride

• ChemBase ID: 273714
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1(c(ncc1)C)CC#C.Cl
• Canonical SMILES: Cc1nccn1CC#C.Cl
• InChI: InChI=1S/C7H8N2.ClH/c1-3-5-9-6-4-8-7(9)2;/h1,4,6H,5H2,2H3;1H
• InChIKey: XIGCELHEKQRFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(prop-2-yn-1-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-methyl-1-(prop-2-yn-1-yl)imidazole hydrochloride
• Synonyms: 2-methyl-1-(prop-2-yn-1-yl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD18785543
• PubChem SID: 164329624
• PubChem CID: 54592908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.56911975
• LogD (pH = 7.4): 0.22225335
• Log P: 0.42959964
• Molar Refractivity: 35.9304 cm^3
• Polarizability: 13.329022 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%