CAS No.59767-13-4,Setastine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59767-13-4
Name:	Setastine

Formula:	C₂₂H₂₉Cl₂NO
Molecular Weight:	394.38
Synonyms:	1-(2-((p-Chloro-α-methyl-α-phenylbenzyl)oxy)ethyl)hexahydro-1H-azepine;1-[2-(4-Chloro-a-methyl-a-phenylbenzyloxy)ethyl]azepam;1-[2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]hexahydro-1H-azepine;1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane;1H-Azepine, 1-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)hexahydro-;
Density:	1.088 g/cm³
Boiling Point:	447.2 °C at 760 mmHg
Flash Point:	224.2 °C
PSA:	12.47000
LogP:	6.23600

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Specification

The 1H-Azepine, hexahydro-1-(2-((p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl), with the CAS registry number 59767-13-4, is also known as 1H-Azepine, 1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]hexahydro-. This chemical's molecular formula is C₂₂H₂₉Cl₂NO and molecular weight is 394.38. What's more, its IUPAC name is 1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepan-1-ium chloride. Its classification code is: Drug / Therapeutic Agent.

Physical properties of 1H-Azepine, hexahydro-1-(2-((p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl) are: (1)ACD/LogP: 6.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 4.6; (5)ACD/BCF (pH 5.5): 29.68; (6)ACD/KOC (pH 7.4): 1616.14; (7)#H bond acceptors: 2; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 12.47 Å²; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 104.92 cm³; (13)Molar Volume: 328.8 cm³; (14)Polarizability: 41.59×10^-24cm³; (15)Surface Tension: 40.3 dyne/cm; (16)Density: 1.088 g/cm³; (17)Flash Point: 224.2 °C; (18)Enthalpy of Vaporization: 70.55 kJ/mol; (19)Boiling Point: 447.2 °C at 760 mmHg; (20)Vapour Pressure: 3.44E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(OCCN2CCCCCC2)(c3ccccc3)
(2)Std. InChI: InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3
(3)Std. InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	510mg/kg (510mg/kg)		Drugs of the Future. Vol. 12, Pg. 357, 1987.