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Basic Information
CAS No.: 2413-38-9
Name: Fupentixol dihydrochloride
Article Data: 4
Molecular Structure:
Molecular Structure of 2413-38-9 (Fupentixol dihydrochloride)
Formula: C23H25F3N2OS.2(HCl)
Molecular Weight: 507.447
Synonyms: 1-Piperazineethanol,4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-, dihydrochloride(9CI);1-Piperazineethanol,4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]-, dihydrochloride(7CI,8CI);Emergil;FX 703;Flupentixolhydrochloride;Metamin;Siplarol;
EINECS: 219-321-4
Melting Point: 237-239 °C(Solv: ethanol (64-17-5); methanol (67-56-1))
Boiling Point: 554.7 °C at 760 mmHg
Flash Point: 289.3 °C
Solubility: soluble in water
Appearance: Light brown solid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36/37/39
Transport Information: UN 2811 6.1/PG 3
PSA: 52.01000
LogP: 6.08150
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    2413-38-9

    Fupentixol Dihydrochloride

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    Fupentixol dihydrochloride

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  • Fupentixol Dihydrochloride

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    Fupentixol Dihydrochloride

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Specification

The IUPAC name of Fupentixol dihydrochloride is 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol dihydrochloride. With the CAS registry number 2413-38-9, it is also named as 1-Piperazineethanol, 4-(3-(2-trifluoromethylthioxanth-9-ylidene)propyl)-, dihydrochloride. The product's category is Antipsychotic. Besides, it is white or off-white solid, which is soluble in water. This chemical is a thioxanthene neuroleptic. It is used in the treatment of psychoses although not in excited or manic patients. In addition, its molecular formula is C23H25F3N2OS.2(HCl) and molecular weight is 507.44.

The other characteristics of Fupentixol dihydrochloride can be summarized as: (1)EINECS: 219-321-4; (2)ACD/LogP: 4.51; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.25; (5)ACD/LogD (pH 7.4): 4.42; (6)ACD/BCF (pH 5.5): 86.74; (7)ACD/BCF (pH 7.4): 1293.8; (8)ACD/KOC (pH 5.5): 372.43; (9)ACD/KOC (pH 7.4): 5555.31; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 6; (13)Polar Surface Area: 41.01 Å2; (14)Flash Point: 289.3 °C; (15)Enthalpy of Vaporization: 87.95 kJ/mol; (16)Boiling Point: 554.7 °C at 760 mmHg; (17)Vapour Pressure: 3.87E-13 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.Cl.FC(F)(F)c2cc1C(c3c(Sc1cc2)cccc3)=CCCN4CCN(CCO)CC4
(2)InChI: InChI=1/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
(3)InChIKey: IOVDQEIIMOZNNA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
(5)Std. InChIKey: IOVDQEIIMOZNNA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 94mg/kg (94mg/kg) BEHAVIORAL: SLEEP Acta Pharmacologica et Toxicologica. Vol. 19, Pg. 87, 1962.
mouse LD50 oral 423mg/kg (423mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.
mouse LD50 subcutaneous 425mg/kg (425mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.
rat LD50 intravenous 37mg/kg (37mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.
rat LD50 oral 791mg/kg (791mg/kg)   Drugs in Japan Vol. 6, Pg. 704, 1982.
rat LD50 subcutaneous 258mg/kg (258mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.