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

• ChemBase ID: 117080
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c([nH]cc1c1ccccc1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C13H15N3/c1-2-5-10(6-3-1)12-9-15-13(16-12)11-7-4-8-14-11/h1-3,5-6,9,11,14H,4,7-8H2,(H,15,16)
• InChIKey: VDUOVBVLPCYKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857838
• PubChem SID: 162107144
• PubChem CID: 43612091

CALCULATED PROPERTIES

• Acid pKa: 11.478937
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3705709
• LogD (pH = 7.4): 0.055417154
• Log P: 1.6712713
• Molar Refractivity: 63.8878 cm^3
• Polarizability: 26.31721 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03
• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl