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81161-17-3,81147-92-4(freebase) molecular structure
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methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride

ChemBase ID: 153943
Molecular Formular: C16H26ClNO4
Molecular Mass: 331.83494
Monoisotopic Mass: 331.155036
SMILES and InChIs

SMILES:
CC(C)NCC(COc1ccc(cc1)CCC(=O)OC)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

Cite this record

CBID:153943 http://www.chembase.cn/molecule-153943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride
IUPAC Traditional name
esmolol hydrochloride
Synonyms
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic acid methyl ester hydrochloride hydrochloride
Esmolol hydrochloride
Esmolol HCl
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benxzenepropanoic Acid Methyl Ester Hydrochloride
ASL-8052
Brevibloc
Esmolol Hydrochloride
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic acid methyl ester hydrochloride 盐酸盐
Esmolol 盐酸盐
CAS Number
81161-17-3,81147-92-4(freebase)
81161-17-3
MDL Number
MFCD00941432
PubChem SID
162248082
PubChem CID
104769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 104769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.087972  H Acceptors
H Donor LogD (pH = 5.5) -1.3708016 
LogD (pH = 7.4) -0.4028085  Log P 1.8224301 
Molar Refractivity 81.0532 cm3 Polarizability 32.33148 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: soluble12 mg/mL expand Show data source
Methanol expand Show data source
Apperance
solid expand Show data source
White Solid expand Show data source
Melting Point
85-86°C expand Show data source
89.0-90.6 °C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
DA8346000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
52/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Others expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H26NClO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - E8031 external link
Biochem/physiol Actions
Esmolol hydrochloride is a ultrashort-acting β1 adrenoceptor antagonist (β1 receptor occupancy = 84.7%).
Toronto Research Chemicals - E668000 external link
Cardioselective β-adrenergic blocker. Antiarrhythmic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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