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Molecule
Esmolol Hydrochloride
CAS: 81161-17-3 · C16H26ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81161-17-3
- Molecular Formula
- C16H26ClNO4
- Molecular Mass
- 331.84 g/mol
Identifiers
CAS Registry Number
81161-17-3
SMILES
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
InChI Key
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
Names and Synonyms
- Esmolol Hydrochloride Synonym
- Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester, hydrochloride (1:1) Synonym
- Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester, hydrochloride Synonym
- ASL 8052 Synonym
- Esmolol hydrochloride Synonym
- Brevibloc Synonym
- Clol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.84 g/mol | CAS Common Chemistry |
| 331.837 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GEKNCWBANDDJJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C | CAS Common Chemistry |
| Name | Esmolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.79 Ų | RDKit |
| LogP | 1.9516999999999993 | RDKit |
| 1.9517 | RDKit | |
| Molar Refractivity | 88.66750000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 331.15503599199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 331.84 g/mol. Edit any field — others recompute live.
