methyl 2-amino-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate hydrochloride

• ChemBase ID: 811188
• Molecular Formular: C26H26ClN3O2
• Molecular Mass: 447.95654
• Monoisotopic Mass: 447.17135477
• SMILES: Cl.NC(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)N.Cl
• InChI: InChI=1S/C26H25N3O2.ClH/c1-31-25(30)24(27)17-23-18-29(19-28-23)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,18-19,24H,17,27H2,1H3;1H
• InChIKey: RSIWDQDVADNDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-[1-(triphenylmethyl)imidazol-4-yl]propanoate hydrochloride
• Synonyms: 1-METHOXYCARBONYL-2-(1-TRITYL-1H-IMIDAZOL-4-YL)-ETHYLAMINE HCL

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.891588
• LogD (pH = 7.4): 4.402974
• Log P: 4.515494
• Molar Refractivity: 122.2093 cm^3
• Polarizability: 47.353645 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%