[3-[2-Acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride
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Basic information
- CAS
34381-68-5- Standard SMILES
CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1.[Cl-]- InChIKey
KTUFKADDDORSSI-UHFFFAOYSA-N- Molecular formula
- C18H29ClN2O4
- Average molar mass
- 372.9 g/mol
- Monoisotopic mass
- 372.1815851
Names & identifiers
- Preferred name
- [3-[2-Acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride
- IUPAC
- [3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium chloride
- English name
- Acebutolol hydrochloride
- Molecular formula
- C18H29ClN2O4
- Molecular weight
- 372.89
Names & synonyms
[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chlorideACEBUTOLOL HCLNeptalSectraAcecorNeptallAcebutolAcetanolIL-17803Am&b17,803aM and B 17803A
Database identifiers
- CAS
34381-68-5- PubChem CID
- 36816
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 400
Physicochemical properties
- Melting point
- 141 · 141-1430C
- storage temp.
- 2 · 2-8°C
- solubility
- Freely soluble in water and in ethanol (96 per cent), very slightly soluble in acetone and in methylene chloride.
- form
- Solid
- color
- White to Pale Yellow
- 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
- InChIKey
- KTUFKADDDORSSI-UHFFFAOYSA-N
- SMILES
- C1(OCC(O)CNC(C)C)C=CC(NC(=O)CCC)=CC=1C(=O)C.Cl
- CAS DataBase Reference
- 34381 · 34381-68-5(CAS DataBase Reference)
- FDA UNII
- 25 Y34C54 · B025Y34C54
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312+H332
- Precautionary statements
- 261 · P261-P271-P280-P302+P352+P312-P304+P340+P312-P362+P364
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- ES5235000
- hs_code
- 2924296000
- Toxicity
- LD50 orl-rat: 6620 mg/kg OYYAA2 20,883,80
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H312+H332
- Precautionary statements
- P261-P271-P280-P302+P352+P312-P304+P340+P312-P362+P364
- Hazardous Substances Data
- 34381-68-5(Hazardous Substances Data)
Chemistry & industry
Applications
UsesCardioselective adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II)
UsesCardioselective β-adrenergic blocker. Antihypertensive; antianginal; antiarrhythmic (class II).
Uses5-alpha-reductase inhibitor
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: The hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride.
Suppliers
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Compound notes
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