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2753-45-9

Basic Information
CAS No.: 2753-45-9
Name: Mebeverine hydrochloride
Molecular Structure:
Molecular Structure of 2753-45-9 (Mebeverine hydrochloride)
Formula: C25H35NO5.HCl
Molecular Weight: 429.55
Synonyms: Benzoicacid, 3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butylester, hydrochloride (9CI);Veratric acid, 4-[ethyl(p-methoxy-a-methylphenethyl)amino]-, butylester, hydrochloride (6CI,7CI,8CI);1-Butanol, 4-[ethyl(p-methoxy-a-methylphenethyl)amino]-,veratrate, hydrochloride (8CI);4-[Ethyl(p-methoxy-a-methylphenethyl)amino]butyl veratrate hydrochloride;4'-[N-Ethyl-1''-methyl-2''-(4'''-methoxyphenyl)ethylamino]butyl3,4-dimethoxybenzoate hydrochloride;CSAG 144;Colaspa;Colofac;Colospasmin;Duspatal;Duspatalin;Mebaspa;NSC 169101;
EINECS: 220-400-0
Melting Point: 105-107 C
Boiling Point: 543.8 °C at 760 mmHg
Flash Point: 282.7 °C
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 22-36/37/38
Safety: 36-26
Transport Information: White solid
PSA: 57.23000
LogP: 5.40450
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Specification

The Mebeverine hydrochloride, with the CAS registry number 2753-45-9 and EINECS registry number 220-400-0, has the systematic name of 4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate hydrochloride (1:1). It belongs to the product category of Intermediates of Mebeverine. And the molecular formula of the chemical is C25H35NO5.HCl.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 9.53; (6)ACD/BCF (pH 7.4): 90.74; (7)ACD/KOC (pH 5.5): 23.74; (8)ACD/KOC (pH 7.4): 226.21; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 57.23 Å2; (13)Flash Point: 282.7 °C; (14)Enthalpy of Vaporization: 82.23 kJ/mol; (15)Boiling Point: 543.8 °C at 760 mmHg; (16)Vapour Pressure: 6.92E-12 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is harmful if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O=C(OCCCCN(C(C)Cc1ccc(OC)cc1)CC)c2cc(OC)c(OC)cc2
(2)InChI: InChI=1/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
(3)InChIKey: PLGQWYOULXPJRE-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 338, 1972.
rat LD50 intravenous 17700ug/kg (17.7mg/kg)   German Offenlegungsschrift Patent Document. Vol. #2821584,
rat LD50 oral 1540mg/kg (1540mg/kg)   German Offenlegungsschrift Patent Document. Vol. #2821584,