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440-17-5 molecular structure
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10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

ChemBase ID: 121875
Molecular Formular: C21H26Cl2F3N3S
Molecular Mass: 480.4174496
Monoisotopic Mass: 479.11765887
SMILES and InChIs

SMILES:
N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)CCCN1CCN(CC1)C.Cl.Cl
Canonical SMILES:
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
InChI:
InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
InChIKey:
BXDAOUXDMHXPDI-UHFFFAOYSA-N

Cite this record

CBID:121875 http://www.chembase.cn/molecule-121875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
IUPAC Traditional name
trifluoperazine dihydrochloride
Synonyms
10-(3-(4-methylpiperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
10-[3-(4-Methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
Trifluoperazine dihydrochloride
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
Trifluoperazine 2HCl
Trifluoperazine hydrochloride
三氟拉嗪 二盐酸盐
10-[3-(4-甲基哌嗪-1-基)丙基]-2-(三氟甲基)-10H-吩噻嗪 二盐酸盐
三氟拉嗪 二盐酸盐
三氟拉嗪 盐酸盐
CAS Number
440-17-5
EC Number
207-123-0
MDL Number
MFCD00012656
Beilstein Number
3820024
PubChem SID
24900344
162216228
24277943
PubChem CID
66064

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8602431  LogD (pH = 7.4) 3.6257002 
Log P 4.655924  Molar Refractivity 110.9753 cm3
Polarizability 41.350826 Å3 Polar Surface Area 9.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
Melting Point
240-243 °C expand Show data source
243 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
4.692 expand Show data source
RTECS
SP1750000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Target
Others expand Show data source
Gene Information
human ... DRD2(1813) expand Show data source
Purity
≥98.0% (AT) expand Show data source
≥99% expand Show data source
95% expand Show data source
98% expand Show data source
Salt Data
2 HCl expand Show data source
2HCl expand Show data source
Suitability
meets USP testing specifications expand Show data source
Empirical Formula (Hill Notation)
C21H24F3N3S · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T8516 external link
包装
5, 10 g in glass bottle
Biochem/physiol Actions
Phenothiazine antipsychotic; D2 dopamine receptor antagonist; inhibits calmodulin-dependent stimulation of 3′:5′-cyclic nucleotide phosphodiesterase; inhibits cAMP-gated cation channels.
Sigma Aldrich - 91665 external link
Other Notes
Calmodulin inhibitor1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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