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10457-90-6 molecular structure
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4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

ChemBase ID: 163077
Molecular Formular: C21H23BrFNO2
Molecular Mass: 420.3152232
Monoisotopic Mass: 419.0896192
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Br)O)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br
InChI:
InChI=1S/C21H23BrFNO2/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:
RKLNONIVDFXQRX-UHFFFAOYSA-N

Cite this record

CBID:163077 http://www.chembase.cn/molecule-163077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
IUPAC Traditional name
bromperidol
Synonyms
4-[4-(4-Bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone
4-[4-(p-Bromophenyl)-4-hydroxypiperidino]-4'-fluoro-butyrophenone
Azurene
Bromoperidol
Impromen
R 11333
Tesoprel
Bromperidol
CAS Number
10457-90-6
PubChem SID
162257212
PubChem CID
2448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B689220 external link Add to cart
PubChem 2448 external link
Data Source Data ID Price
TRC
B689220 external link Add to cart Please log in.
Data Source Data ID
PubChem 2448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.97156  H Acceptors
H Donor LogD (pH = 5.5) 1.3046845 
LogD (pH = 7.4) 3.0740955  Log P 3.8258216 
Molar Refractivity 105.4099 cm3 Polarizability 40.360924 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
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Tan to Pale Brown Solid expand Show data source
Melting Point
156-158°C expand Show data source
Storage Condition
Refrigerator 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 - B689220 external link
Bromine analog of Haloperidol. Antipsychotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Niemegeers, C.J.E., et al.: Life Sci., 24, 2201 (1979)
  • • Van Den Eeckhout, E., et al.: Eur. J. Drug Metab. Pharmacokinet., 5, 45 (1979)
  • • Vincent, S.H., et al.: J. Med. Chem., 23, 75 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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