Benzoic acid,3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester,hydrochloride (1:1) (2753-45-9)

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: