Name: metixene
SKU: 4969-02-2

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Basic Information

Molecular Structure:
CAS No.:	4969-02-2
Name:	metixene

Formula:	C₂₀H₂₃NS
Molecular Weight:	309.475
Synonyms:	piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-;1-Methyl-3-(thioxanthen-9-ylmethyl)-1-piperidine hydrochloride;
EINECS:	225-610-6
Density:	1.118 g/cm³
Boiling Point:	419.7 °C at 760 mmHg
Flash Point:	207.6 °C
PSA:	28.54000
LogP:	4.95290

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Specification

The Methixene with the CAS number 4969-02-2 is also called piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-. Both the systematic name and IUPAC name are 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine. Its molecular formula is C₂₀H₂₃NS. The EINECS registry number is 225-610-6.

The properties of the chemical are: (1)ACD/LogP: 5.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 7.3; (6)ACD/BCF (pH 7.4): 65.07; (7)ACD/KOC (pH 5.5): 19.57; (8)ACD/KOC (pH 7.4): 174.54; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 28.54 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 95.98 cm³; (15)Molar Volume: 276.6 cm³; (16)Polarizability: 38.05×10^-24cm³; (17)Surface Tension: 43.3 dyne/cm; (18)Vapour Pressure: 2.99×10^-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S2c1ccccc1C(c3c2cccc3)CC4CCCN(C)C4
(2)InChI: InChI=1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
(3)InChIKey: MJFJKKXQDNNUJF-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	18mg/kg (18mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 14, Pg. 89, 1964.
mouse	LD50	oral	430mg/kg (430mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 14, Pg. 89, 1964.