1-(1-phenyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 283231
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(C(=O)N2C(C(=O)O)CCC2)n(cnc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cncn1c1ccccc1
• InChI: InChI=1S/C15H15N3O3/c19-14(17-8-4-7-12(17)15(20)21)13-9-16-10-18(13)11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2,(H,20,21)
• InChIKey: MBUVFAXWFQQFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-imidazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-phenylimidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(1-phenyl-1H-imidazol-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13668333
• PubChem SID: 180668762
• PubChem CID: 43355496

CALCULATED PROPERTIES

• Acid pKa: 3.583654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4632056
• LogD (pH = 7.4): -3.0658028
• Log P: -0.7128236
• Molar Refractivity: 86.1266 cm^3
• Polarizability: 29.263475 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%