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2804-16-2

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Basic Information
CAS No.: 2804-16-2
Name: N-Desmethyl Trifluoperazine Dihydrochloride
Article Data: 12
Molecular Structure:
Molecular Structure of 2804-16-2 (N-Desmethyl Trifluoperazine Dihydrochloride)
Formula: C20H24Cl2F3N3S
Molecular Weight: 393.476
Synonyms: Phenothiazine,10-[3-(1-piperazinyl)propyl]-2-(trifluoromethyl)- (6CI,7CI,8CI);10-[3-(1-Piperazinyl)propyl]-2-(trifluoromethyl)phenothiazine;Demethyltrifluoperazine;N-Demethyltrifluoperazine;N-Desmethyltrifluoperazine;
Density: 1.253 g/cm3
Melting Point: 123-125°C
Boiling Point: 511 °C at 760 mmHg
Flash Point: 262.8 °C
Appearance: White Powder
PSA: 43.81000
LogP: 6.53910
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  • 10H-Phenothiazine,10-[3-(1-piperazinyl)propyl]-2-(trifluoromethyl)-

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  • N-Desmethyl Trifluoperazine Dihydrochloride

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    N-Desmethyl Trifluoperazine Dihydrochloride

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Specification

The CAS register number of 10H-Phenothiazine,10-[3-(1-piperazinyl)propyl]-2-(trifluoromethyl)- is 2804-16-2. It also can be called as Demethyltrifluoperazine and the systematic name about this chemical is 10-[3-(piperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine. The molecular formula about this chemical is C20H24Cl2F3N3S and the molecular weight is 466.391869. It belongs to the following product categories which include Heterocyclic Compounds; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Sulfur & Selenium Compounds and so on. The usage of this chemical is a metabolite of the antipsychotic drug Trifluoperazine (TFP) and it is also a metabolite of Fluphenazine.

Physical properties about 10H-Phenothiazine,10-[3-(1-piperazinyl)propyl]-2-(trifluoromethyl)- are: (1)ACD/LogP: 5.54; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 35.02 Å2; (7)Index of Refraction: 1.571; (8)Molar Refractivity: 103.22 cm3; (9)Molar Volume: 313.7 cm3; (10)Polarizability: 40.92x10-24cm3; (11)Surface Tension: 40.3 dyne/cm; (12)Density: 1.253 g/cm3; (13)Flash Point: 262.8 °C; (14)Enthalpy of Vaporization: 78.18 kJ/mol; (15)Boiling Point: 511 °C at 760 mmHg; (16)Vapour Pressure: 1.48E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCNCC4
(2)InChI: InChI=1/C20H22F3N3S/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25/h1-2,4-7,14,24H,3,8-13H2
(3)InChIKey: VYYRFBRPGFAPCM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C20H22F3N3S/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25/h1-2,4-7,14,24H,3,8-13H2
(5)Std. InChIKey: VYYRFBRPGFAPCM-UHFFFAOYSA-N