68413-92-3

Basic information

• Product Name: sodium alpha-hydroxy-3,4-dimethoxytoluene-alpha-sulphonate
• Synonyms: sodium alpha-hydroxy-3,4-dimethoxytoluene-alpha-sulphonate;(3,4-Dimethoxyphenyl)hydroxymethanesulfonic acid sodium salt;α-Hydroxy-3,4-dimethoxybenzenemethanesulfonic acid sodium salt;alpha-Hydroxy-3,4-dimethoxybenzenemethanesulfonic acid, monosodium salt;alpha-Hydroxy-3,4-dimethoxyphenylmethanesulfonic acid, monosodium salt;Benzenemethanesulfonic acid, alpha-hydroxy-3,4-dimethoxy-, monosodium salt;Benzenemethanesulfonic acid, alpha-hydroxy-3,4-dimethoxy-, sodium salt (1:1);Einecs 270-263-6
• CAS NO: 68413-92-3
• Molecular Formula: C₉H₁₁O₆S*Na
• Molecular Weight: 270.23481
• EINECS: 270-263-6
• Mol File: 68413-92-3.mol
• Article Data: 8

Chemical Properties

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Appearance: /
• Density: g/cm³
• CAS DataBase Reference: sodium alpha-hydroxy-3,4-dimethoxytoluene-alpha-sulphonate(CAS DataBase Reference)
• NIST Chemistry Reference: sodium alpha-hydroxy-3,4-dimethoxytoluene-alpha-sulphonate(68413-92-3)
• EPA Substance Registry System: sodium alpha-hydroxy-3,4-dimethoxytoluene-alpha-sulphonate(68413-92-3)

Safety Data

• Hazardous Substances Data: 68413-92-3(Hazardous Substances Data)

Upstream product

• 120-14-9 3,4-dimethoxy-benzaldehyde 

Downstream Products

• 2024-83-1 veratronitrile 
• 416865-75-3 3-chloro-N-(3,4-dimethoxybenzyl)-4-fluoroaniline 
• 1074761-51-5 5⁽⁶⁾-fluoro-2-(3,4-dimethoxy)phenyl-1H-benzimidazole 
• 2620-85-1 2-(3,4-dimethoxyphenyl)-1H-benzo[d]imidazole 
• 2562-68-7 2-(3,4-dimethoxyphenyl)-1-phenyl-1H-benzo[d]imidazole 
• 6924-15-8 2-amino-1-(3,4-dimethoxy-phenyl)-ethanol 

Relevant articles and documents

Regioselective N–alkylation of 2– (3,4–dimethoxyphenyl)imidazo[4,5–b] and [4,5–c]pyridine oxide derivatives: Synthesis and structure elucidation by NMR

Imidazopyridines can exist in several tautomeric forms such as benzimidazole or purine condensed systems. Regioselectivities were determined for N-alkylations of 2-(3,4-dimethoxyphenyl)- imidazopyridines and their 4 and 5-oxides (2–4, 13, 14) with n-butyl and 4-fluorobenzyl bromides under basic conditions (K2CO3 in DMF). It was observed that N-4 (5–8) and N-5 (15–17) regioisomers were mainly formed. Compounds 7 (N4) and 7a (N1) were separated from the mixtures of regioisomers in a 50: 1 ratio. Their structural assignments were made with the use of two-dimensional 1H-1H NOE (nuclear overhauser effect spectroscopy [NOESY]) enhancements between the N-CH2 and protons on the C-4, 5, 6, and 7 positions of the pyridine moiety. To verify the NOESY data, synthesis of compounds 7a and 7b was achieved by the selective method. Complementary structural information was provided by 2D-HMBC spectra of the compounds.

Synthesis, in vitro antiprotozoal activity, molecular docking and molecular dynamics studies of some new monocationic guanidinobenzimidazoles

A series of monocationic new guanidinobenzimidazole derivatives were prepared in a four step process starting from 2-nitro-1,4-phenylendiamine. Their antiparasitic activity against Plasmodium falciparum, Trypanosoma brucei rhodesiense, Trypanosoma cruzi and Leishmania donovani were evaluated in vitro. Two out of 20 tested monocationic compounds (7, 14) showed close activity with reference drug chloroquine against P. Falciparum. To understand the interactions between DNA minor groove and in vitro active compounds (7, 14) molecular docking studies were carried out. Stability and binding energies of DNA-ligand complexes formed by DNA with compounds 7 and 14 were measured by molecular dynamics simulations throughout 200 ns time. Root mean square deviation (RMSD) values of the ligands remained stable below 0.25 mm and root mean square fluctuation (RMSF) values of the active site residues with which it interacted decreased compared to the apo form. All compounds exhibited theoretical absorption, distribution, metabolism and excretion (ADME) profiles conforming to Lipinski's and Ghose's restrictive rules.

Separation and identification of the mixture of 2-(3,4-dimethoxyphenyl)-1-n-propyl or (4-chlorobenzyl)-5 and (6)-1H-benzimidazolecarbonitriles

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