3-[1-(triphenylmethyl)-1H-imidazol-2-yl]propanoic acid

• ChemBase ID: 801010
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: C(=O)(CCc1n(ccn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: OC(=O)CCc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N2O2/c28-24(29)17-16-23-26-18-19-27(23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H,28,29)
• InChIKey: RVUHFAQCWRGTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(triphenylmethyl)-1H-imidazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(triphenylmethyl)imidazol-2-yl]propanoic acid
• Synonyms: 3-(1-Trityl-1H-imidazol-2-yl)-propionic acid

Database IDs

• CAS Number: 675602-85-4

CALCULATED PROPERTIES

• Acid pKa: 4.26906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.905726
• LogD (pH = 7.4): 2.7979345
• Log P: 3.9712756
• Molar Refractivity: 114.2937 cm^3
• Polarizability: 43.725075 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%