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1189986-59-1 molecular structure
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4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one

ChemBase ID: 169835
Molecular Formular: C21H23ClFNO2
Molecular Mass: 375.8642232
Monoisotopic Mass: 375.14013488
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
InChI:
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChIKey:
LNEPOXFFQSENCJ-UHFFFAOYSA-N

Cite this record

CBID:169835 http://www.chembase.cn/molecule-169835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
IUPAC Traditional name
4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
Synonyms
4-[4-(4-Chlorophenyl-d4)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone
R-1625-d4
Aloperidin-d4
Bioperidolo-d4
Brotopon-d4
Dozic-d4
Einalon S-d4
Haloperidol-d4
CAS Number
1189986-59-1
PubChem SID
162263967
PubChem CID
45039377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H103702 external link Add to cart
PubChem 45039377 external link
Data Source Data ID Price
TRC
H103702 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.963255  H Acceptors
H Donor LogD (pH = 5.5) 1.160161 
LogD (pH = 7.4) 2.9278276  Log P 3.6611137 
Molar Refractivity 102.5919 cm3 Polarizability 39.488907 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Benzene expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
148-150°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H103702 external link
Antidyskinetic; antipsychotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Janicki, C.A., et al.: Anal. Profiles Drug Subs., 9, 341 (1980)
  • • Beresford, R., et al.: Drugs, 33, 31 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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