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90494-79-4

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Basic Information
CAS No.: 90494-79-4
Name: Xaliproden hydrochloride
Molecular Structure:
Molecular Structure of 90494-79-4 (Xaliproden hydrochloride)
Formula: C24H22F3N.HCl
Molecular Weight: 417.89
Synonyms: Pyridine,1,2,3,6-tetrahydro-1-[2-(2-naphthalenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-,hydrochloride (9CI);SR 57746A;Xaliproden hydrochloride;
Melting Point: 255-260°
Boiling Point: 487.8 °C at 760 mmHg
Flash Point: 248.8 °C
PSA: 3.24000
LogP: 6.93030
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Specification

The cas register number of Xaliproden hydrochloride is 90494-79-4. It also can be called as Pyridine, 1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-, hydrochloride and the Systematic name about this chemical is 1-(2-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine hydrochloride.

Physical properties about Xaliproden hydrochloride are: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 4.49; (5)ACD/BCF (pH 5.5): 19.19; (6)ACD/BCF (pH 7.4): 951.69; (7)ACD/KOC (pH 5.5): 54.51; (8)ACD/KOC (pH 7.4): 2703.16; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 3.24Å2; (12)Flash Point: 248.8 °C; (13)Enthalpy of Vaporization: 75.38 kJ/mol; (14)Boiling Point: 487.8 °C at 760 mmHg; (15)Vapour Pressure: 1.15E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.FC(F)(F)c4cccc(/C3=C/CN(CCc2cc1ccccc1cc2)CC3)c4
(2)InChI: InChI=1/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H
(3)InChIKey: WVHBEIJGAINUBW-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H
(5)Std. InChIKey: WVHBEIJGAINUBW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 800mg/kg (800mg/kg)   United States Patent Document. Vol. #4521428,