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

• ChemBase ID: 272587
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1(c(ncc1)CC)CC#C.Cl
• Canonical SMILES: CCc1nccn1CC#C.Cl
• InChI: InChI=1S/C8H10N2.ClH/c1-3-6-10-7-5-9-8(10)4-2;/h1,5,7H,4,6H2,2H3;1H
• InChIKey: WQMWHAFSQBRWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380723
• PubChem SID: 164328497
• PubChem CID: 50988211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.15346946
• LogD (pH = 7.4): 0.9642535
• Log P: 1.1301355
• Molar Refractivity: 40.5573 cm^3
• Polarizability: 15.171479 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%