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Cloperastine hydrochloride

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Name

Cloperastine hydrochloride

EINECS 239-067-8
CAS No. 14984-68-0 Density N/A
PSA 12.47000 LogP 5.67180
Solubility N/A Melting Point 147.9°
Formula C20H24ClNO.HCl Boiling Point 423.9 °C at 760 mmHg
Molecular Weight 366.331 Flash Point 210.2 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 14984-68-0 (Cloperastine hydrochloride) Hazard Symbols HarmfulXn
Synonyms

Nitossil;Novotusil;Seki;p-Chlorobenzhydryl 2-(1-piperidyl)ethyl ether hydrochloride;Piperidine,1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]-, hydrochloride (9CI);Piperidine,1-[2-[(p-chloro-a-phenylbenzyl)oxy]ethyl]-,hydrochloride (6CI,8CI);HT 11;Hustazol;

Article Data 1

Cloperastine hydrochloride Synthetic route

14984-68-0

Cloperastine hydrochloride

1-[2-[(4-chlorophenyl)phenylmethoxy]ethyl]piperidinone

Conditions
ConditionsYield
With water; oxygen; sodium hydroxide In tetrahydrofuran at 60℃; under 760.051 Torr; for 24h; Green chemistry; regioselective reaction;93%

Cloperastine hydrochloride Specification

The Cloperastine hydrochloride is an organic compound with the formula C20H24ClNO.HCl. The IUPAC name of this chemical is 1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine hydrochloride. With the CAS registry number 14984-68-0, it is also named as 2-Piperidinoethyl p-chlorobenzhydryl ether hydrochloride. The classification code is Drug / Therapeutic Agent.

The other characteristics of Cloperastine hydrochloride can be summarized as: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 5.99; (6)ACD/BCF (pH 7.4): 164.96; (7)ACD/KOC (pH 5.5): 18.63; (8)ACD/KOC (pH 7.4): 513; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Flash Point: 210.2 °C; (13)Enthalpy of Vaporization: 67.83 kJ/mol; (14)Boiling Point: 423.9 °C at 760 mmHg; (15)Vapour Pressure: 2.15E-07 mmHg at 25°C; (16)Rotatable Bond Count: 6; (17)Exact Mass: 365.13132; (18)MonoIsotopic Mass: 365.13132; (19)Topological Polar Surface Area: 12.5; (20)Heavy Atom Count: 24; (21)Complexity: 318.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3
2. InChI:InChI=1/C20H24ClNO.ClH/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;/h1,3-4,7-12,20H,2,5-6,13-16H2;1H 
3. InChIKey:UNPLRYRWJLTVAE-UHFFFAOYAW

The following are the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 96mg/kg (96mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 1496, 1965.
mouse LD50 oral 553mg/kg (553mg/kg)   Bollettino Chimico Farmaceutico. Vol. 122, Pg. 384, 1983.
mouse LD50 subcutaneous 439mg/kg (439mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 1496, 1965.
rat LD50 intraperitoneal 150mg/kg (150mg/kg)   Bollettino Chimico Farmaceutico. Vol. 122, Pg. 384, 1983.
rat LD50 oral 1986mg/kg (1986mg/kg)   Bollettino Chimico Farmaceutico. Vol. 122, Pg. 384, 1983.

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