2-{benzyl[2-(2H3)methyl(2H6)propan-2-yl]amino}-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 161946
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: c1(ccc(cc1CO)C(=O)CN(C(C)(C)C)Cc1ccccc1)O.Cl
• Canonical SMILES: OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO3.ClH/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22;/h4-11,22-23H,12-14H2,1-3H3;1H
• InChIKey: QXNITHCPVLQQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{benzyl[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-{benzyl[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone hydrochloride
• Synonyms: 2-[(1,1-Dimethylethyl-d9)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone Hydrochloride; 2-[Benzyl-tert-(butyl-d9)amino]-4'-hydroxy-3'-(hydroxymethyl)acetophenone Hydrochloride; Benzylsalbutamon-d9 Hydrochloride; N-Benzyl Salbutamon-d9 Hydrochloride

Database IDs

• PubChem SID: 162256081
• PubChem CID: 71313929

CALCULATED PROPERTIES

• Acid pKa: 8.32233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9133274
• LogD (pH = 7.4): 2.5431113
• Log P: 2.6866462
• Molar Refractivity: 97.1048 cm^3
• Polarizability: 37.453247 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B289002

Labelled Albuterol (Salbutamol) (A514500) impurity.

REFERENCES

• Collin, D.T., et al.: J. Med. Chem., 13, 674 (1970)