4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-amine

• ChemBase ID: 266656
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1(c(ncn1CC#C)c1ccccc1)N
• Canonical SMILES: C#CCn1cnc(c1N)c1ccccc1
• InChI: InChI=1S/C12H11N3/c1-2-8-15-9-14-11(12(15)13)10-6-4-3-5-7-10/h1,3-7,9H,8,13H2
• InChIKey: CPLYVZILXKPOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-amine
• IUPAC Traditional name: 5-phenyl-3-(prop-2-yn-1-yl)imidazol-4-amine
• Synonyms: 4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD15209716
• PubChem SID: 164322566
• PubChem CID: 47002775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64868444
• LogD (pH = 7.4): 1.4512539
• Log P: 1.5999757
• Molar Refractivity: 60.2076 cm^3
• Polarizability: 23.704454 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%