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Ezetimibe Impurity 87

CAT: 1299-RM-E262087-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262087-01Size:10 mg
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CAS Number
1368310-60-4
Synonyms
Methyl 5- (4-fluorophenyl) -5-hydroxypentanoate
Molecular Formula
C12H15FO3
Molecular Weight
226.24
Target Alternative Name
Ezetimibe
Product Name Synonym
Methyl 5- (4-fluorophenyl) -5-hydroxypentanoate

Chemical Information

Methyl 5-(4-fluorophenyl)-5-hydroxypentanoate
CAS Number1368310-60-4
PubChem CID68871171
IUPAC Namemethyl 5-(4-fluorophenyl)-5-hydroxypentanoate
Molecular FormulaC12H15FO3
Molecular Weight226.24
XLogP1.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity212
SMILES
COC(=O)CCCC(C1=CC=C(C=C1)F)O
InChI
InChI=1S/C12H15FO3/c1-16-12(15)4-2-3-11(14)9-5-7-10(13)8-6-9/h5-8,11,14H,2-4H2,1H3
InChIKey
UNLBEUJPMNQIRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 5-(4-fluorophenyl)-5-hydroxypentanoate
CAS: 1368310-60-4
CID: 68871171
Formula: C12H15FO3
MW: 226.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.24
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass226.10052250
Monoisotopic Mass226.10052250
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity212
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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