2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid

Base Information

• Chemical Name: 2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid
• CAS No.: 213380-27-9
• Molecular Formula: C₃₅H₃₄ClNO₅S
• Molecular Weight: 616.178
• UNII: 67LX7DAR3J
• DSSTox Substance ID: DTXSID80175604
• Wikidata: Q27264144
• ChEMBL ID: CHEMBL3526240
• Mol file: 213380-27-9.mol

Synonyms:213380-27-9;67LX7DAR3J;UNII-67LX7DAR3J;2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid;2-[2-[(3R)-3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid;Benzeneacetic acid, 2-((3R)-3-(((1-(carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methyl-;CHEMBL3526240;MONTELUKAST METABOLITE M4;DTXSID80175604;FJSYYPGNUBZDIM-VZLZVWCJSA-N;Q27264144;2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYLBENZENEACETIC ACID;BENZENEACETIC ACID, 2-((3R)-3-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-3-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)PROPYL)-.ALPHA.-HYDROXY-.ALPHA.-METHYL-

Chemical Property of 2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid

Chemical Property:

• XLogP3: 7.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 615.1846221
• Heavy Atom Count: 43
• Complexity: 989

Purity/Quality:

97% ^*data from raw suppliers

MontelukastDicarboxylicAcid(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)(C(=O)O)O
• Isomeric SMILES: CC(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)(C(=O)O)O
• Uses: A biliary metabolite of Montelukast sodium (M568000).

Technology Process of 2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid

There total 2 articles about 2-((3R)-3-(((1-(Carboxymethyl)cyclopropyl)methyl)thio)-3-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)-alpha-hydroxy-alpha-methylbenzeneacetic acid 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:

methyl-(R,R/S)-1[((1-[3-(2-(7-chloro-2-quinolinyl)-(E)-ethenyl)phenyl]-3-(2-(2-hydroxy-2-propionaldehyde)phenyl)propyl)thio)methyl]cyclopropane acetate → (R,R/S)-1-[((1-[3-(2-(7-chloro-2-quinolinyl)-(E)-ethenyl)phenyl]-3-(2-(2-hydroxy-2-propionic acid)phenyl)-propyl)thio)methyl]cyclopropane acetic acid (213380-27-9)

Guidance literature:

methyl-(R,R/S)-1[((1-[3-(2-(7-chloro-2-quinolinyl)-(E)-ethenyl)phenyl]-3-(2-(2-hydroxy-2-propionaldehyde)phenyl)propyl)thio)methyl]cyclopropane acetate; With potassium hydroxide; ethanol; water; silver nitrate; at 20 ℃;

With ammonium chloride; acetic acid; Product distribution / selectivity;

Reference yield:

C51H56ClNO5S → (R,R/S)-1-[((1-[3-(2-(7-chloro-2-quinolinyl)-(E)-ethenyl)phenyl]-3-(2-(2-hydroxy-2-propionic acid)phenyl)-propyl)thio)methyl]cyclopropane acetic acid (213380-27-9)

Guidance literature:

C₅₁H₅₆ClNO₅S; With lithium hydroxide; ethanol; water; In ethanol; for 72h; Heating / reflux;

With ammonium chloride; acetic acid; Product distribution / selectivity;

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