Esmolol hydrochloride

C₁₆H₂₆ClNO₄CAS 81161-17-3331.84 g/mol

Open in Covalent MOL file

Alcohol Ester Ether Secondary amine

Properties

Molecular formula: C₁₆H₂₆ClNO₄
Molar mass: 331.84 g/mol
Exact mass: 331.1550 Da
Melting point: 85–86 °C
pKa: 9.5
logP: 1.95Crippen estimate
Polar surface area: 67.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 9

Hazards

Danger

H301 Toxic if swallowed18.8% of notifiers
H311 Toxic in contact with skin18.8% of notifiers
H319 Causes serious eye irritation81.2% of notifiers
H331 Toxic if inhaled18.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P337+P317, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

81161-17-3

SMILES

COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl

InChIKey

GEKNCWBANDDJJL-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester, hydrochloride (1:1)
Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester, hydrochloride
ASL 8052
Brevibloc
Clol

Work with Esmolol hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Esmolol81147-92-4Free base

Similar compounds

Metoprolol37350-58-663 % similar Levobetaxolol hcl116209-55-362 % similar Betaxolol hydrochloride63659-19-862 % similar Metoprolol succinate98418-47-461 % similar Metoprolol tartrate56392-17-758 % similar Betaxolol63659-18-756 % similar Atenolol29122-68-755 % similar Bisoprolol66722-44-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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