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163222-33-1 molecular structure
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(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

ChemBase ID: 168839
Molecular Formular: C24H21F2NO3
Molecular Mass: 409.4252464
Monoisotopic Mass: 409.14894998
SMILES and InChIs

SMILES:
c1cc(ccc1[C@H](CCC1C(=O)N([C@@H]1c1ccc(cc1)O)c1ccc(cc1)F)O)F
Canonical SMILES:
Oc1ccc(cc1)[C@@H]1C(CC[C@@H](c2ccc(cc2)F)O)C(=O)N1c1ccc(cc1)F
InChI:
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21?,22-,23+/m0/s1
InChIKey:
OLNTVTPDXPETLC-ATTQYFOMSA-N

Cite this record

CBID:168839 http://www.chembase.cn/molecule-168839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
IUPAC Traditional name
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Synonyms
(3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone, Sch-58235
Ezetimibe
CAS Number
163222-33-1
PubChem SID
162262971
PubChem CID
45039238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E975000 external link Add to cart
PubChem 45039238 external link
Data Source Data ID Price
TRC
E975000 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.484299  H Acceptors
H Donor LogD (pH = 5.5) 4.559083 
LogD (pH = 7.4) 4.555587  Log P 4.559128 
Molar Refractivity 108.8617 cm3 Polarizability 41.585533 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
164-166°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E975000 external link
An antihyperlipoproteinemic. A cholesterol absorption inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • van Heek, M., at al.: J. Pharmacol. Exp. Ther., 283, 157 (1997)
  • • van Heek, M., at al.: Brit. J. Pharmacol., 129, 1748 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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