5-methyl-4-phenyl-2-(pyrrolidin-2-yl)-1H-imidazole

• ChemBase ID: 277428
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1NCCC1
• Canonical SMILES: Cc1[nH]c(nc1c1ccccc1)C1CCCN1
• InChI: InChI=1S/C14H17N3/c1-10-13(11-6-3-2-4-7-11)17-14(16-10)12-8-5-9-15-12/h2-4,6-7,12,15H,5,8-9H2,1H3,(H,16,17)
• InChIKey: ZWIRDXUIHBOVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-2-(pyrrolidin-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-methyl-5-phenyl-2-(pyrrolidin-2-yl)-3H-imidazole
• Synonyms: 5-methyl-4-phenyl-2-(pyrrolidin-2-yl)-1H-imidazole

Database IDs

• MDL Number: MFCD12105653
• PubChem SID: 164333338
• PubChem CID: 43650669

CALCULATED PROPERTIES

• Acid pKa: 13.206091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.773949
• LogD (pH = 7.4): 0.56678766
• Log P: 2.3366818
• Molar Refractivity: 68.788 cm^3
• Polarizability: 28.090439 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%