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Desfluoro-ezetimibe

CAT: 0013-GTR19229784-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229784-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Desfluoro-ezetimibe is a defluorinated derivative of the cholesterol absorption inhibitor ezetimibe. This compound serves as a research tool for investigating the roles of NPC1L1 inhibition and Nrf2 pathway activation in metabolic and cardiovascular studies, both in vitro and in vivo.
CAS Number
302781-98-2
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
C (C[C@H] (O) C1=CC=C (F) C=C1) [C@@H]2[C@] (N (C2=O) C3=CC=CC=C3) (C4=CC=C (O) C=C4) [H]
Molecular Formula
C24H22FNO3
Molecular Weight
391.43
Storage Conditions
-20°C
Notes
For research use only.

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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Alternative Products

CatalogName
FD21193-01Desfluoro ezetimibe
MBS5766480Desfluoro-ezetimibe
TRC-D476728-250MGDi-desfluoro Ezetimibe
AR-E11008-01Ezetimibe Desfluoro Chloro Impurity
AR-E11015-01Ezetimibe Desfluoro Dehydoxy Impurity
AR-E11009-01Ezetimibe Desfluoro Methyl Impurity
271584-01Desfluoro ezetimibe discontinued. See 008414
AR-E11017-01(R) -Ezetimibe Desfluoro Chloro Impurity
160861(3’S,3R,4S) -Desfluoro Ezetimibe
TRC-D289935-10MG(3’S,3R,4S)-Desfluoro Ezetimibe

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