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CAS No.: | 2413-38-9 |
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Name: | Fupentixol dihydrochloride |
Article Data: | 4 |
Molecular Structure: | |
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: | Xn |
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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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. |