(3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
Basic information
- CAS
302781-98-2- Standard SMILES
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccccc1- InChIKey
YWZUFJFIXFJKBD-XPWALMASSA-N- Molecular formula
- C24H22FNO3
- Average molar mass
- 391.4 g/mol
- Monoisotopic mass
- 391.15837173
Names & identifiers
- Preferred name
- (3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
- IUPAC
- (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
- English name
- Desfluoro EzetiMibe
- Molecular formula
- C24H22FNO3
- Molecular weight
- 391.44
Names & synonyms
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-oneDTXSID00730350(3R,4S)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-1-phenylazetidin-2-oneRefChem:401078DTXCID40681094898-579-5Desfluoro Ezetimibe302781-98-2Desfluoro-ezetimibe(3R,4S)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one(3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenyl-2-azetidinoneJMX6V14RUT
Show more names
Ezetimibe DesfluoroEzetimibe Impuriry EEzetiMibe Desfluoro AnalogEzetimibe Desfluro impurity2-hydroxy-16-(methylthio)butanamideEzetimibe Desfluoroaniline Analog (USP)
MFCD24386672(3R,4S)-3-((3S)-3-(4-Fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-1-phenyl-2-azetidinone(3R,4S)-3-[(S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one2-Azetidinone, 3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-1-phenyl-, (3R,4S)-Ezetimibe Desfluoroaniline analogEzetimibe-52-Azetidinone, 3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenyl-, (3R,4S)-; Desfluoro Ezetimibe; Etezimibe Desfluoroaniline analog (USP)1-Desfluoro EzetiMibe
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Melting point
- 78 °C · >78°C (dec.)
- Boiling point
- 642.8 · 642.8±55.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.72 · 9.72±0.30(Predicted)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Hygroscopic
- Major Application
- pharmaceutical small molecule
- FDA UNII
- 6 V14RUT · JMX6V14RUT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesAn impurity of the cholesterol absorption inhibitor Ezetimibe (E975000). Ezetimibe Desfluoroaniline Analog (USP).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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