Mebeverine hydrochloride supplier

Name
Mebeverine hydrochloride
EINECS 220-400-0
CAS No. 2753-45-9
Density
Solubility
Melting Point 105-107 C
Formula C₂₅H₃₅NO₅^.HCl
Boiling Point 543.8 °C at 760 mmHg
Molecular Weight 429.55
Flash Point 282.7 °C
Transport Information White solid
Appearance
Safety 36-26
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn, Xi
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;
PSA 57.23000
LogP 5.40450

Mebeverine hydrochloride 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)	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,

Product Name

Mebeverine hydrochloride

Mebeverine hydrochloride Specification

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