Back to Search
Molecule
Acebutolol Hydrochloride
CAS: 34381-68-5 · C18H29ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34381-68-5
- Molecular Formula
- C18H29ClN2O4
- Molecular Mass
- 372.89 g/mol
Identifiers
CAS Registry Number
34381-68-5
SMILES
CCCC(O)=Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl
InChI Key
KTUFKADDDORSSI-UHFFFAOYSA-N
InChI
InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
Names and Synonyms
- Acebutolol Hydrochloride Synonym
- Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, hydrochloride (1:1) Synonym
- Butyranilide, 3′-acetyl-4′-[2-hydroxy-3-(isopropylamino)propoxy]-, monohydrochloride, (±)- Synonym
- Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, monohydrochloride, (±)- Synonym
- Butanamide, N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-, monohydrochloride Synonym
- M and B 17803A Synonym
- DL-1-(2-Acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride Synonym
- M & B 17803A Synonym
- Acebutolol hydrochloride Synonym
- DL-1-(2-Acetyl-4-butyramido)-3-(isopropylamino)propan-2-ol hydrochloride Synonym
- Sectral Synonym
- Acetobutolol hydrochloride Synonym
- (±)-Acebutolol hydrochloride Synonym
- Acetanol Synonym
- IL 17803A Synonym
- Neptall Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.89 g/mol | CAS Common Chemistry |
| 372.8930000000001 g/mol | RDKit | |
| 372.893 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(=O)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KTUFKADDDORSSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Acebutolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.15 Ų | RDKit |
| LogP | 3.436800000000002 | RDKit |
| 3.4368 | RDKit | |
| Molar Refractivity | 102.96680000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 372.181585088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 372.89 g/mol. Edit any field — others recompute live.
