Deacyl acebutolol
Basic information
- CAS
57898-80-3- Standard SMILES
CC(=O)c1cc(N)ccc1OCC(O)CNC(C)C- InChIKey
DBUJVRULIBQHKT-UHFFFAOYSA-N- Molecular formula
- C14H22N2O3
- Average molar mass
- 266.34 g/mol
- Monoisotopic mass
- 266.16304257
Names & identifiers
- Preferred name
- Deacyl acebutolol
- IUPAC
- 1-[5-amino-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone
- English name
- rac N-Desbutyroyl Acebutolol
- Molecular formula
- C14H22N2O3
- Molecular weight
- 266.34
Names & synonyms
57898-80-3Deacyl acebutololrac N-Desbutyroyl AcebutololM and B 17127M and B-17127UNII-2JZ6BC3K112JZ6BC3K111-(5-Amino-2-((2RS)-2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanoneDL-1-(2-Acetyl-4-aminophenoxy)-3-isopropylaminopropan-2-olAcebutolol hydrochloride impurity D [EP]Ethanone, 1-(5-amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-1-(5-Amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanone
Show more names
B 17127AcetololAcebutolol Impurity DAcebutolol Impurity 4Acebutolol EP IMpurity DN-Desbutyroyl AcebutololAcebuprolol EP Impurity DN-[4-[(2RS)-2-Hydroxy-3-[(1-methylethyl)
1-(5-Amino-2-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)ethanone, (RS)-72143-02-31-[5-Amino-2-[(2RS)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]ethanoneACEBUTOLOL HYDROCHLORIDE IMPURITY D [EP IMPURITY]ACEBUTOLOL HYDROCHLORIDE IMPURITY D (EP IMPURITY)RefChem:200370Acebutolol hydrochloride impurity DETHANONE, 1-(5-AMINO-2-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, (+-)-
Database identifiers
- CAS
57898-80-3、72143-02-3- PubChem CID
- 155703
- DTXSID
DTXSID10992866- UNII
- 2JZ6BC3K11
- Nikkaji
- J1.305.673K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 84.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 102 · 102-104°C
- Boiling point
- 468.4 · 468.4±45.0 °C(Predicted)
- Density
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.8 · 13.80±0.20(Predicted)
- color
- Pale Yellow to Light Yellow
- FDA UNII
- 2 JZ6BC3K11 · 2JZ6BC3K11
Chemistry & industry
Applications
Usesrac N-Desbutyroyl Acebutolol (Acebutolol EP Impurity D) is a major metabolite of Acebutolol (A123800).
UsesThe major metabolite of Acebutolol (A123800).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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