CAS No.2413-38-9,Fupentixol dihydrochloride Suppliers

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Basic Information

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

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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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.