4-Chlorobutyl 3,4-dimethoxybenzoate

Base Information

• Chemical Name: 4-Chlorobutyl 3,4-dimethoxybenzoate
• CAS No.: 69788-75-6
• Molecular Formula: C13H17ClO4
• Molecular Weight: 272.729
• Hs Code.: 2918990090
• European Community (EC) Number: 410-950-1
• UNII: P793VS3C3D
• DSSTox Substance ID: DTXSID70511279
• Nikkaji Number: J2.235.282B
• Wikidata: Q72516258
• Mol file: 69788-75-6.mol

Synonyms:4-Chlorobutyl 3,4-dimethoxybenzoate;69788-75-6;Veratric Acid 4-Chlorobutyl Ester;P793VS3C3D;Benzoic acid, 3,4-dimethoxy-, 4-chlorobutyl ester;4-chlorobutyl veratrate;4-Chlorobutyl3,4-dimethoxybenzoate;EC 410-950-1;UNII-P793VS3C3D;SCHEMBL11493970;DTXSID70511279;AKOS015999531;NS00022708;A866748;J-515146;MEBEVERINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]

Chemical Property of 4-Chlorobutyl 3,4-dimethoxybenzoate

Chemical Property:

• Vapor Pressure: 3.78E-06mmHg at 25°C
• Refractive Index: 1.505
• Boiling Point: 385.6 °C at 760 mmHg
• Flash Point: 151.4 °C
• PSA: 44.76000
• Density: 1.154 g/cm³
• LogP: 2.87960
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 272.0815367
• Heavy Atom Count: 18
• Complexity: 247

Purity/Quality:

99.9% ^*data from raw suppliers

VeratricAcid4-ChlorobutylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,N
• Hazard Codes: Xi,N
• Statements: 43-51/53
• Safety Statements: 24-37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OCCCCCl)OC
• Uses: Veratric Acid 4-Chlorobutyl Ester is a metabolite of Mebeverine (M202490, HCl); a smooth muscle relaxant and antispasmodic.

Technology Process of 4-Chlorobutyl 3,4-dimethoxybenzoate

There total 1 articles about 4-Chlorobutyl 3,4-dimethoxybenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ 3,4-Dimethoxy-benzoic acid 4-chloro-butyl ester (69788-75-6)

Guidance literature:

aus d. Na-Salz und Cl-4-Cl;

Reference yield: 59.0%

2-(N-ethyl)amino-6,7-dimethoxy tetraline (82763-29-9) + 3,4-Dimethoxy-benzoic acid 4-chloro-butyl ester (69788-75-6) → N-Ethyl-N-[4-(3,4-dimethoxybenzoyloxy)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydro-2-naphthylamine (82763-60-8)

Guidance literature:

With sodium carbonate; sodium iodide; In butanone; for 96h; Heating;

DOI:10.1021/jm00353a016

Reference yield:

2-amino-6-methoxy-1,2,3,4-tetrahydronaphthalene (70312-05-9,70312-07-1,81861-30-5,177017-68-4,177017-69-5) + 3,4-Dimethoxy-benzoic acid 4-chloro-butyl ester (69788-75-6) → 3,4-Dimethoxy-benzoic acid 4-(6-methoxy-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-butyl ester

Guidance literature:

With sodium carbonate; sodium iodide; In butanone; for 96h; Heating;

DOI:10.1021/jm00353a016

Downstream raw materials:

N-Ethyl-N-[4-(3,4-dimethoxybenzoyloxy)butyl]-8-methoxy-1,2,3,4-tetrahydro-2-naphthylamine

3,4-Dimethoxy-benzoic acid 4-[ethyl-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-amino]-butyl ester

4-Methoxy-benzoic acid 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-amino]-butyl ester

3,4-Dimethoxy-benzoic acid 4-[(6-ethoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-ethyl-amino]-butyl ester