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93379-54-5

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Basic Information
CAS No.: 93379-54-5
Name: S(-)-ATENOLOL
Article Data: 26
Molecular Structure:
Molecular Structure of 93379-54-5 (S(-)-ATENOLOL)
Formula: C14H22N2O3
Molecular Weight: 266.34
Synonyms: Benzeneacetamide,4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, (S)-;(-)-Atenolol;(S)-Atenolol;
Density: 1.125 g/cm3
Melting Point: 148-152  °C(lit.)
Boiling Point: 508 °Cat760mmHg
Flash Point: 261.1 °C
Appearance: pale pink solid
PSA: 84.58000
LogP: 1.54330
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Chemistry

Molecule structure of Esatenolol (CAS NO.93379-54-5):

IUPAC Name: 2-[4-[(2S)-2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide 
Molecular Weight: 266.33608 g/mol
Molecular Formula: C14H22N2O3 
Density: 1.125 g/cm3 
Melting Point: 148-152 °C(lit.)
Boiling Point: 508 °C at 760 mmHg 
Flash Point: 261.1 °C
Index of Refraction: 1.54
Molar Refractivity: 74.25 cm3
Molar Volume: 236.6 cm3
Surface Tension: 45 dyne/cm 
Enthalpy of Vaporization: 81.95 kJ/mol
Vapour Pressure: 3.82E-11 mmHg at 25 °C 
Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >6 mg/mL
XLogP3: 0.2
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 8
Tautomer Count: 2
Exact Mass: 266.163043
MonoIsotopic Mass: 266.163043
Topological Polar Surface Area: 84.6
Heavy Atom Count: 19
Canonical SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
Isomeric SMILES: CC(C)NC[C@@H](COC1=CC=C(C=C1)CC(=O)N)O
InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Product Categories: Adrenoceptor

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intravenous 97mg/kg (97mg/kg)   PCT Vol. #91-10428,

Safety Profile

WGK Germany: 3
RTECS: CY1488020

Specification

 Esatenolol (CAS NO.93379-54-5) is also named as (-)-Atenolol ; (S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide ; 2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide ; S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide ; S-Atenolol ; UNII-DPF757BOSR ; Benzeneacetamide, 4-(2-hydroxy-3-((1-
methylethyl)amino)propoxy)-, (S)- . Esatenolol (CAS NO.93379-54-5) is pale pink solid.