Product Name

  • Name

    MEBEVERINE

  • EINECS 222-830-4
  • CAS No. 3625-06-7
  • Density 1.074 g/cm3
  • Solubility
  • Melting Point 129-131 °C
  • Formula C25H35NO5
  • Boiling Point 543.8 °C at 760 mmHg
  • Molecular Weight 429.557
  • Flash Point 282.7 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 3625-06-7 (MEBEVERINE)
  • Hazard Symbols
  • 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;
  • PSA 57.23000
  • LogP 4.60250

Synthetic route

mebeverine
3625-06-7

mebeverine

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

4-(ethyl [2-(4-methoxyphenyl)-1-methylethyl]amino)butan-1-ol

Conditions
ConditionsYield
With sodium hydroxide In methanol at 45℃; for 12h;
mebeverine
3625-06-7

mebeverine

Veratric acid
93-07-2

Veratric acid

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

Benzoic acid,3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester 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) Effect 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.

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