CAS No.3625-06-7,MEBEVERINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3625-06-7
Name:	MEBEVERINE

Formula:	C₂₅H₃₅NO₅
Molecular Weight:	429.557
Synonyms:	Veratricacid, 4-[ethyl(p-methoxy-a-methylphenethyl)amino]butyl ester (6CI,7CI,8CI);(?à)-Mebeverine;3,4-Dimethoxybenzoic acid 4-[ethyl(p-methoxy-a-methylphenethyl)amino]butyl ester;4-Ethyl(p-methoxy-a-methylphenethyl)amino]butyl3,4-dimethoxybenzoate;4-[N-[2-(p-Methoxyphenyl)-1-methylethyl]-N-ethylamino]butyl 3,4-dimethoxybenzoate;Mebeverine;
EINECS:	222-830-4
Density:	1.074 g/cm³
Melting Point:	129-131 °C
Boiling Point:	543.8 °C at 760 mmHg
Flash Point:	282.7 °C
PSA:	57.23000
LogP:	4.60250

Synthetic route

: 3625-06-7
mebeverine

: 14367-47-6, 14664-74-5
4-(ethyl [2-(4-methoxyphenyl)-1-methylethyl]amino)butan-1-ol

Conditions

Conditions	Yield
With sodium hydroxide In methanol at 45℃; for 12h;

: 3625-06-7
mebeverine

: 93-07-2
Veratric acid

Conditions

Conditions	Yield
Stage #1: mebeverine With sodium hydroxide In methanol at 45℃; for 12h; Stage #2: With hydrogenchloride; water

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Specification

The Benzoic acid,3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester, with the CAS registry number 3625-06-7 and EINECS registry number 222-830-4, has the systematic name of 4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate. And the molecular formula of the chemical is C₂₅H₃₅NO₅.

The characteristics of Benzoic acid,3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester 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)Index of Refraction: 1.529; (14)Molar Refractivity: 123.29 cm³; (15)Molar Volume: 399.7 cm³; (16)Polarizability: 48.87×10^-24cm³; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.074 g/cm³; (19)Flash Point: 282.7 °C; (20)Enthalpy of Vaporization: 82.23 kJ/mol; (21)Boiling Point: 543.8 °C at 760 mmHg; (22)Vapour Pressure: 6.92E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCCCN(C(C)Cc1ccc(OC)cc1)CC)c2cc(OC)c(OC)cc2
(2)InChI: InChI=1/C25H35NO5/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
(3)InChIKey: VYVKHNNGDFVQGA-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	199mg/kg (199mg/kg)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 378, 1963.
mouse	LD50	intravenous	24mg/kg (24mg/kg)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 378, 1963.
mouse	LD50	oral	995mg/kg (995mg/kg)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 378, 1963.
mouse	LD50	subcutaneous	324mg/kg (324mg/kg)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 378, 1963.