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Desfluoro Ezetimibe

CAT: 1596-AR-E02290-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E02290-04Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
302781-98-2
Synonyms
(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-azetidinone; Ezetimibe Desfluoroaniline Analog (USP) ; Desfluoro Ezetimibe
Molecular Formula
C24H22FNO3
Molecular Weight
391.44
API Name
Ezetimibe

Chemical Information

(3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
CAS Number302781-98-2
PubChem CID58827445
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
Molecular FormulaC24H22FNO3
Molecular Weight391.4
XLogP3.9
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity536
SMILES
C1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C24H22FNO3/c25-18-10-6-16(7-11-18)22(28)15-14-21-23(17-8-12-20(27)13-9-17)26(24(21)29)19-4-2-1-3-5-19/h1-13,21-23,27-28H,14-15H2/t21-,22+,23-/m1/s1
InChIKey
YWZUFJFIXFJKBD-XPWALMASSA-N
Chemical Structure
2D Structure
2D structure of (3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
CAS: 302781-98-2
CID: 58827445
Formula: C24H22FNO3
MW: 391.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass391.15837173
Monoisotopic Mass391.15837173
Topological Polar Surface Area60.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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