ethyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino](2H5)propoxy}phenyl)acetate

• ChemBase ID: 174594
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: c1cc(ccc1CC(=O)OCC)OCC(CNC(C)C)O
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C16H25NO4/c1-4-20-16(19)9-13-5-7-15(8-6-13)21-11-14(18)10-17-12(2)3/h5-8,12,14,17-18H,4,9-11H2,1-3H3
• InChIKey: ODIXSDYNGSUACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino](^2H₅)propoxy}phenyl)acetate
• IUPAC Traditional name: ethyl 2-{4-[2-hydroxy-3-(isopropylamino)(^2H₅)propoxy]phenyl}acetate
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy-d5]benzeneacetic Acid Ethyl Ester; [p-[2-Hydroxy-3-(isopropylamino)propoxy-d5]phenyl]acetic Acid Ethyl Ester; Ethyl 4-[2-Hydroxy-3-(isopropylamino)propoxy-d5]phenylacetate; Metoprolol Acid-d5 Ethyl Ester

Database IDs

• CAS Number: 1189704-28-6
• PubChem SID: 164230504
• PubChem CID: 46782365

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4585623
• LogD (pH = 7.4): -0.4905692
• Log P: 1.7346694
• Molar Refractivity: 81.2008 cm^3
• Polarizability: 32.330917 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - M338797

Intermediate for the preparation of isotope Labelled Metoprolol Acid.