2-(2-phenyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 240563
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(ncc1)c1ccccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1ccnc1c1ccccc1)C
• InChI: InChI=1S/C12H12N2O2/c1-9(12(15)16)14-8-7-13-11(14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)
• InChIKey: JQCIZZBJPBAXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)propanoic acid
• Synonyms: 2-(2-phenyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09908338
• PubChem SID: 164296473
• PubChem CID: 61069184

CALCULATED PROPERTIES

• Acid pKa: 4.084575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8484801
• LogD (pH = 7.4): -0.31625986
• Log P: 0.91953754
• Molar Refractivity: 69.5896 cm^3
• Polarizability: 23.437449 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%