methyl 3-[4-(2-hydroxy-3-{[(2H7)propan-2-yl]amino}propoxy)phenyl]propanoate hydrochloride

• ChemBase ID: 168184
• Molecular Formular: C16H26ClNO4
• Molecular Mass: 331.83494
• Monoisotopic Mass: 331.155036
• SMILES: c1c(ccc(c1)CCC(=O)OC)OCC(CNC(C)C)O.Cl
• Canonical SMILES: COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
• InChIKey: GEKNCWBANDDJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(2-hydroxy-3-{[(^2H₇)propan-2-yl]amino}propoxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(4-{2-hydroxy-3-[(^2H₇)propan-2-ylamino]propoxy}phenyl)propanoate hydrochloride
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl-d7)amino]propoxy]benxzenepropanoic Acid Methyl Ester Hydrochloride; ASL-8052-d7; Brevibloc-d7; Esmolol-d7 Hydrochloride

Database IDs

• PubChem SID: 162262316
• PubChem CID: 71316423

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3708016
• LogD (pH = 7.4): -0.4028085
• Log P: 1.8224301
• Molar Refractivity: 81.0532 cm^3
• Polarizability: 32.33148 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E668002

Labelled Esmolol (E668000). Cardioselective β-adrenergic blocker. Antiarrhythmic.

REFERENCES

• Gorczynski, R.J., et al.: J. Cardiovasc. Pharmacol., 5, 668 (1983)
• Yacobi, A., et al.: J. Pharm. Sci., 72, 711 (1983)
• Benfield, P., et al.: Drugs, 33, 392 (1987)