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1649-18-9 molecular structure
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1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one

ChemBase ID: 122309
Molecular Formular: C19H22FN3O
Molecular Mass: 327.3958832
Monoisotopic Mass: 327.17469056
SMILES and InChIs

SMILES:
N1(c2ncccc2)CCN(CC1)CCCC(=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
InChI:
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
InChIKey:
XTKDAFGWCDAMPY-UHFFFAOYSA-N

Cite this record

CBID:122309 http://www.chembase.cn/molecule-122309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
IUPAC Traditional name
1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
azaperone
Synonyms
1-(4-fluorophenyl)-4-(4-(pyridin-2-yl)piperazin-1-yl)butan-1-one
1-(4-Fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone
4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone
1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone
4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone
Fluoperidol
NSC 170976
R-1929
Azaperone
Azaperone
Stresnil
Suicalm
1-(4-氟苯基)-4-(4-(2-吡啶基)-1-哌嗪基)-1-丁酮
4′-氟-4-[4-(2-吡啶基)-1-哌嗪基]丁酰苯
阿扎哌隆
CAS Number
1649-18-9
EC Number
216-715-8
MDL Number
MFCD00866692
PubChem SID
162216662
PubChem CID
15443
ATC CODE
QN05AD90
QN01AX91
CHEMBL
340211
Chemspider ID
14695
KEGG ID
D02620
Unique Ingredient Identifier
19BV78AK7W
Wikipedia Title
Azaperone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.395237  H Acceptors
H Donor LogD (pH = 5.5) 1.3821964 
LogD (pH = 7.4) 3.006676  Log P 3.2057927 
Molar Refractivity 94.2658 cm3 Polarizability 35.395874 Å3
Polar Surface Area 36.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
87-89°C expand Show data source
90-95 °C (194-203°F) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
EU4550000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Target
Others expand Show data source
Admin Routes
intramuscular injection expand Show data source
Half Life
4 hours expand Show data source
Metabolism
hepatic expand Show data source
Mechanism of Action
5-HT receptor antagonist expand Show data source
Dopamine antagonist expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Neuroleptic expand Show data source
Psychosedative expand Show data source
Sedative expand Show data source
Vet. tranquilliser expand Show data source
Empirical Formula (Hill Notation)
C19H22FN3O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 34223 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 34223.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - A802200 external link
Sedative; tranquilizer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heykants, et al.: Arzneim.-Forsch., 21, 982 (1971)
  • • Stresser, D., et al.: Drug Metab. Dispos., 28, 1440 (1971)
  • • Egnell, A., et al.: J. Pharmacol. Exp. Ther., 305, 1251 (1971)
  • • Wester, M., et al.: J. Biol. Chem., 279, 35630 (1971)
  • • U.S. Pat., 1960, Janssen, 2 958 694; CA, 55, 9439d, (synth)
  • • Frigerio, A. et al., Org. Mass Spectrom., 1972, 6, 1051, (ms)
  • • Niemegeers, C.J.E. et al., Arzneim.-Forsch., 1974, 24, 1798, (pharmacol, tox)
  • • Serrano, L. et al., Res. Vet. Sci., 1976, 20, 316, (pharmacol)
  • • Koch, M.H.J. et al., Acta Cryst. B, 1977, 33, 1975, (cryst struct)
  • • Azibi, M. et al., Pharm. Acta Helv., 1981, 56, 190, (polymorphism)
  • • Van Boven, M. et al., J. Anal. Toxicol., 1992, 16, 33, (metab, chromatogr)
  • • Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 679
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 9th edn., Van Nostrand Reinhold, 1996, FLU000
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PATENTS

PATENTS

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INTERNET

INTERNET

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