Befloxatone
Basic information
- CAS
134564-82-2- Standard SMILES
COC[C@H]1CN(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)C(=O)O1- InChIKey
IALVDLPLCLFBCF-CHWSQXEVSA-N- Molecular formula
- C15H18F3NO5
- Average molar mass
- 349.3 g/mol
- Monoisotopic mass
- 349.11370716
Overview
Befloxatone is an aromatic ether.
Names & identifiers
- Preferred name
- Befloxatone
- IUPAC
- (5R)-5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one
- English name
- Befloxatone
- Molecular formula
- C15H18F3NO5
- Molecular weight
- 349.3
Names & synonyms
BEFLOXATONE134564-82-2MD-370503befloxatona4H75PAD8M3(5R)-5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-oneMD370503MD 370503DTXSID70158800MD-370,503(5R)-5-(methoxymethyl)-3-{4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl}-1,3-oxazolidin-2-onebefloxatonum
Show more names
503MD-370(R)-5-(methoxymethyl)-3-(4-((R)-4,4,4-trifluoro-3-hydroxybutoxy)phenyl)oxazolidin-2-one2-Oxazolidinone, 5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-, (5R)-
(5R)-5-(methoxymethyl)-3-(4-((3R)-4,4,4-trifluoro-3-hydroxybutoxy)phenyl)-1,3-oxazolidin-2-oneRefChem:116872DTXCID7081291Befloxatone [INN]Befloxatone (INN)(R)-5-(Methoxymethyl)-3-(p-((R)-4,4,4-trifluoro-3-hydroxybutoxy)phenyl)-2-oxazolidinoneUNII-4H75PAD8M3IALVDLPLCLFBCF-CHWSQXEVSA-N
Database identifiers
- CAS
134564-82-2- PubChem CID
- 60824
- DTXSID
DTXSID70158800- ChEMBL
CHEMBL416578- ChEBI
CHEBI:229910- UNII
- 4H75PAD8M3
- Nikkaji
- J561.796K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Melting point
- 101 ° · 101°
- alpha
- 20 · D20 -11.5° (c = 1 in methylene chloride)
- Boiling point
- 447.3 · 447.3±45.0 °C(Predicted)
- Density
- 1.326 · 1.326±0.06 g/cm3(Predicted)
- pka
- 12.13 · 12.13±0.20(Predicted)
- FDA UNII
- 4 H75PAD8M3 · 4H75PAD8M3
Chemistry & industry
Applications
UsesBefloxatone is a selective and reversible inhibitor of monoamine oxidase A. A third line agent for the treatment of resistant depression.
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Compound notes
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