CAS No.3313-26-6,CIS-THIOTHIXENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3313-26-6
Name:	CIS-THIOTHIXENE
Article Data:	6

Formula:	C₂₃H₂₉N₃O₂S₂
Molecular Weight:	443.634
Synonyms:	9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)-;Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (Z)- (8CI);Thiothixene;Tiotixene;cis-Thiothixene;
EINECS:	227-001-0
Density:	1.269 g/cm³
Melting Point:	147～152℃
Boiling Point:	599 °C at 760 mmHg
Flash Point:	316.1 °C
Solubility:	clear to very slightly hazy yellow solution at 50mg/ml in methanol
Appearance:	yellow to yellow with a tan cast powder
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	77.54000
LogP:	4.42730

Total:24 Page 1 of 1 1

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Specification

The 9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-, with the CAS registry number 3313-26-6, is also known as (9Z)-N,N-Dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide. It belongs to the product categories of Organics; Pharmacetical. This chemical's molecular formula is C₂₃H₂₉N₃O₂S₂ and molecular weight is 443.63. What's more, its IUPAC name is (9Z)-N,N-Dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide. Additionally, it should be preserved hermetically and put in a cool, dry place. When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and may cause damage to health. If swallowed, it’s also harmful to health. It's yellow to yellow with a tan cast powder. In addition, the classification code is Drug / Therapeutic Agent.

Physical properties about 9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 77.54 Å²; (5)Index of Refraction: 1.643; (6)Molar Refractivity: 126.45 cm³; (7)Molar Volume: 349.3 cm³; (8)Surface Tension: 54.3 dyne/cm; (9)Density: 1.269 g/cm³; (10)Flash Point: 316.1 °C; (11)Enthalpy of Vaporization: 89.19 kJ/mol ; (12)Boiling Point: 599 °C at 760 mmHg; (13)Vapour Pressure: 2.62E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(N(C)C)c2cc1C(\c3c(Sc1cc2)cccc3)=C/CCN4CCN(C)CC4
(2) InChI: InChI=1/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
(3) InChIKey: GFBKORZTTCHDGY-UWVJOHFNBF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		Journal of Medicinal Chemistry. Vol. 13, Pg. 17, 1970.
rat	LD50	intraperitoneal	55mg/kg (55mg/kg)		Psychopharmacologia Vol. 12, Pg. 142, 1968.