3-(2-phenyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 11411
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(n(ccn1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCn1ccnc1c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c15-11(16)6-8-14-9-7-13-12(14)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
• InChIKey: ROVVEEAFNMULBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-phenylimidazol-1-yl)propanoic acid
• Synonyms: 3-(2-Phenyl-imidazol-1-yl)-propionic acid

Database IDs

• CAS Number: 53660-14-3
• MDL Number: MFCD03043651
• PubChem SID: 160974718
• PubChem CID: 644448

CALCULATED PROPERTIES

• Acid pKa: 4.470069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5908357
• LogD (pH = 7.4): -0.57086885
• Log P: 0.65964335
• Molar Refractivity: 69.7951 cm^3
• Polarizability: 23.438036 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false