ChemSpider 2D Image | (S)-esmolol | C16H25NO4

(S)-esmolol

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID26331805

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(S)-esmolol
115729-56-1 [RN]
3-{4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]phényl}propanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester [ACD/Index Name]
esmolol [INN_en]
Methyl 3-{4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoate [ACD/IUPAC Name]
Methyl-3-{4-[(2S)-2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoat [German] [ACD/IUPAC Name]
81147-92-4 [RN]
Esmolol [INN] [Wiki]
methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47278SZ38U [DBID]
  • Miscellaneous

    • Chemical Class:

      A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has <stereo>S</stereo> configuration. The drug esmolol is a racemate comprising equimolar amounts of (<stereo>R</stereo>)- a nd (<stereo>S</stereo>)-esmolol. While the <stereo>S</stereo> enantiomer possesses all of the heart rate control, both the <stereo>R</stereo> and the <stereo>S</stereo> enantiomer contribute to loweri ng blood pressure. ChEBI CHEBI:60075
      A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- a; nd (S)-esmolol. While the S enan tiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to loweri; ng blood pressure. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60075
      A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enanti omer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. ChEBI CHEBI:60075

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 430.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 214.0±27.3 °C
Index of Refraction: 1.512
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 68 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 272.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement