213598-06-2

Basic information

• Product Name: METHYL 3-CHLORO-4-ISOPROPOXYBENZOATE
• Synonyms: METHYL 3-CHLORO-4-ISOPROPOXYBENZOATE;3-Chloro-4-isopropoxy-benzoic acid methyl ester
• CAS NO: 213598-06-2
• Molecular Formula: C₁₁H₁₃ClO₃
• Molecular Weight: 228.67
• Mol File: 213598-06-2.mol
• Article Data: 20

Chemical Properties

• Boiling Point: 312.8±22.0 °C(Predicted)
• Appearance: /
• Density: 1.162±0.06 g/cm3(Predicted)
• CAS DataBase Reference: METHYL 3-CHLORO-4-ISOPROPOXYBENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 3-CHLORO-4-ISOPROPOXYBENZOATE(213598-06-2)
• EPA Substance Registry System: METHYL 3-CHLORO-4-ISOPROPOXYBENZOATE(213598-06-2)

Safety Data

• Hazardous Substances Data: 213598-06-2(Hazardous Substances Data)

Upstream product

• 75-30-9 2-iodo-propane 
• 3964-57-6 methyl 4-hydroxy-3-chlorobenzoate 
• 75-26-3 isopropyl bromide 
• 64-17-5 ethanol 
• 3964-58-7 3-chloro-4-hydroxybenzoic acid 
• 916596-04-8 3-chloro-4-isopropoxybenzonitrile 
• 67-56-1 methanol 
• 213598-07-3 3-chloro-4-isopropoxy-benzoic acid 
• 117482-84-5 3-chloro-4-fluorobenzonitrile 

Downstream Products

• 213598-07-3 3-chloro-4-isopropoxy-benzoic acid 
• 1165923-64-7 1,1-dimethylethyl 5-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate 
• 1167416-07-0 1,1-dimethylethyl 6-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxylate 
• 1167416-12-7 3-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2-methylbenzonitrile 
• 855198-17-3 3-chloro-4-isopropoxy-benzoic acid ethyl ester 
• 213767-19-2 3-chloro-4-[(1-methylethyl)oxy]benzoyl chloride 
• 1072947-92-2 ethyl 3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazol-1-yl]propanoate 
• 1312008-98-2 4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazole 
• 1312008-97-1 methyl 3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazol-1-yl]-2-methylpropanoate 
• 1312008-99-3 methyl 5-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazol-1-yl]pentanoate 
• 1312009-00-9 methyl 5-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-2H-indazol-2-yl]pentanoate 
• 1312009-01-0 ethyl {3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazol-1-yl]-3-oxetanyl}acetate 
• 1312009-02-1 ethyl 3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indazol-1-yl]-2-hydroxypropanoate 
• 1312009-24-7 ethyl 4-[5-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-6-methyl-1H-indazol-1-yl]butanoate 

Relevant articles and documents

S1P1 AGONIST AND APPLICATION THEREOF

The present invention relates to a class of tricyclic compounds and an application thereof as a sphingosine 1-phosphate type 1 (S1P1) receptor agonist. The invention specifically relates to a compound represented by formula (II), and a tautomer and pharmaceutically acceptable salt of same.

THIADIAZOLE MODULATORS OF S1P AND METHODS OF MAKING AND USING

The invention is directed to compounds of the formula: wherein each of the variables are defined herein, as well as methods of making and using the compounds as agonists of S1P1 and/or S1P5 for instance treating an autoimmune disease.

Optimization of sphingosine-1-phosphate-1 receptor agonists: Effects of acidic, basic, and zwitterionic chemotypes on pharmacokinetic and pharmacodynamic profiles

The efficacy of the recently approved drug fingolimod (FTY720) in multiple sclerosis patients results from the action of its phosphate metabolite on sphingosine-1-phosphate S1P1 receptors, while a variety of side effects have been ascribed to its S1P3 receptor activity. Although S1P and phospho-fingolimod share the same structural elements of a zwitterionic headgroup and lipophilic tail, a variety of chemotypes have been found to show S1P1 receptor agonism. Here we describe a study of the tolerance of the S1P1 and S1P3 receptors toward bicyclic heterocycles of systematically varied shape and connectivity incorporating acidic, basic, or zwitterionic headgroups. We compare their physicochemical properties, their performance in in vitro and in vivo pharmacokinetic models, and their efficacy in peripheral lymphocyte lowering. The campaign resulted in the identification of several potent S1P1 receptor agonists with good selectivity vs S1P3 receptors, efficacy at 1 mg/kg oral doses, and developability properties suitable for progression into preclinical development.