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33098-48-5 molecular structure
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10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)-10H-phenothiazin-3-ol

ChemBase ID: 170588
Molecular Formular: C22H26F3N3O2S
Molecular Mass: 453.5209496
Monoisotopic Mass: 453.16978275
SMILES and InChIs

SMILES:
c1cc(cc2c1N(c1c(S2)ccc(c1)C(F)(F)F)CCCN1CCN(CC1)CCO)O
Canonical SMILES:
OCCN1CCN(CC1)CCCN1c2cc(ccc2Sc2c1ccc(c2)O)C(F)(F)F
InChI:
InChI=1S/C22H26F3N3O2S/c23-22(24,25)16-2-5-20-19(14-16)28(18-4-3-17(30)15-21(18)31-20)7-1-6-26-8-10-27(11-9-26)12-13-29/h2-5,14-15,29-30H,1,6-13H2
InChIKey:
XVCSDQAFEIGVBC-UHFFFAOYSA-N

Cite this record

CBID:170588 http://www.chembase.cn/molecule-170588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)-10H-phenothiazin-3-ol
IUPAC Traditional name
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-8-(trifluoromethyl)phenothiazin-3-ol
Synonyms
10-[3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl]-8-(trifluoromethyl)-10H-phenothiazin-3-ol
4-[3-[7-Hydroxy-2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1-piperazineethanol
SQ 11426
7-Hydroxy Fluphenazine
CAS Number
33098-48-5
PubChem SID
164226498
PubChem CID
169490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942435 external link Add to cart
PubChem 169490 external link
Data Source Data ID Price
TRC
H942435 external link Add to cart Please log in.
Data Source Data ID
PubChem 169490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.115432  H Acceptors
H Donor LogD (pH = 5.5) 1.0165453 
LogD (pH = 7.4) 2.7905004  Log P 3.6622562 
Molar Refractivity 119.2485 cm3 Polarizability 44.48592 Å3
Polar Surface Area 50.18 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
Pale Brown Solid expand Show data source
Melting Point
164-166°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - H942435 external link
A metabolite of Fluphenazine (F598400).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cooper, J., et al.: Ther. Drug Monit., 11, 354 (1989)
  • • Prakash, C., et al.: Drug Metab. Dispos., 25, 863 (1989)
  • • Weinmann, W., et al.: J. Anal. Toxicol., 26, 303 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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