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9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-

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9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)-

EINECS 227-001-0
CAS No. 3313-26-6 Density 1.269 g/cm3
PSA 77.54000 LogP 4.42730
Solubility clear to very slightly hazy yellow solution at 50mg/ml in methanol Melting Point 147~152℃
Formula C23H29N3O2S2 Boiling Point 599 °C at 760 mmHg
Molecular Weight 443.634 Flash Point 316.1 °C
Transport Information N/A Appearance yellow to yellow with a tan cast powder
Safety Risk Codes 22
Molecular Structure Molecular Structure of 3313-26-6 (CIS-THIOTHIXENE) Hazard Symbols HarmfulXn
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;

Article Data 6

9H-Thioxanthene-2-sulfonamide,N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-, (9Z)- 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.

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