2-amino-2-phenyl(3,3,4,4,4-2H5)butyl 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase ID: 167255
• Molecular Formular: C20H26ClNO5
• Molecular Mass: 395.87714
• Monoisotopic Mass: 395.14995062
• SMILES: c1(c(c(cc(c1)C(=O)OCC(c1ccccc1)(N)CC)OC)OC)OC.Cl
• Canonical SMILES: CCC(c1ccccc1)(COC(=O)c1cc(OC)c(c(c1)OC)OC)N.Cl
• InChI: InChI=1S/C20H25NO5.ClH/c1-5-20(21,15-9-7-6-8-10-15)13-26-19(22)14-11-16(23-2)18(25-4)17(12-14)24-3;/h6-12H,5,13,21H2,1-4H3;1H
• InChIKey: NOKRVDGVOIZAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC Traditional name: 2-amino-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate hydrochloride
• Synonyms: 3,4,5-Trimethoxybenzoic Acid 2-Amino-2-phenylbutyl-d5 Ester Hydrochloride; N,N-Didesmethyl Trimebutine-d5 Hydrochloride

Database IDs

• CAS Number: 1189893-33-1
• PubChem SID: 162261388
• PubChem CID: 71316034

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3607231
• LogD (pH = 7.4): 1.5859958
• Log P: 3.2940645
• Molar Refractivity: 98.8677 cm^3
• Polarizability: 38.94772 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 95-97°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D441352

A labelled metabolite of Trimebutine.

REFERENCES

• Miura, Y., et al.: Drug Metab. Dispos., 17, 455 (1989)
• Xue, L., et al.: Eur. J. Pharmacol., 294, 75 (1989)
• Roman, F., et al.: J. Pharmacol. Exp. Ther., 289, 1391 (1989)
• Kayser, V., et al.: Life Sci., 66, 433(1989)