chempirical

Esmolol

C16H25NO4CAS 81147-92-4295.38 g/mol

Open in Covalent MOL file
OOOOHNH
AlcoholEsterEtherSecondary amine

Properties

Molecular formula
C16H25NO4
Molar mass
295.38 g/mol
Exact mass
295.1784 Da
Melting point
48–50 °C
logP
1.53Crippen estimate
Polar surface area
67.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
9

Identifiers

CAS number
81147-92-4
SMILES
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey
AQNDDEOPVVGCPG-UHFFFAOYSA-N
InChI
InChI=1S/C16H25NO4/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

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Names and synonyms

4 names
  • Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester
  • ASL 8052-001
  • (±)-Esmolol
  • 3-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)propionic acid methyl ester

Work with Esmolol

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

Similar compounds

Esmolol hydrochloride81161-17-393 % similar Metoprolol37350-58-667 % similar Metoprolol succinate98418-47-465 % similar Metoprolol tartrate56392-17-761 % similar Betaxolol63659-18-760 % similar Atenolol29122-68-758 % similar Levobetaxolol hcl116209-55-356 % similar Betaxolol hydrochloride63659-19-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Dimethylethyl N-[(1R,2R)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]carbamate133565-43-2 N-Phenylaza-15-crown-566750-10-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook