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

• ChemBase ID: 246722
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: n1cn(cc1)CC#C
• Canonical SMILES: C#CCn1cncc1
• InChI: InChI=1S/C6H6N2/c1-2-4-8-5-3-7-6-8/h1,3,5-6H,4H2
• InChIKey: UGOQKSGJGCADAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06421422
• PubChem SID: 164302632
• PubChem CID: 12591942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.21285333
• LogD (pH = 7.4): 0.2509477
• Log P: 0.30653492
• Molar Refractivity: 31.4897 cm^3
• Polarizability: 11.56471 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%