5-tert-Butyl-isophthalic acid monomethyl ester

Base Information

• Chemical Name: 5-tert-Butyl-isophthalic acid monomethyl ester
• CAS No.: 377731-29-8
• Molecular Formula: C13H16O4
• Molecular Weight: 236.268
• DSSTox Substance ID: DTXSID10478519
• Nikkaji Number: J2.463.119B
• Wikidata: Q82311962
• Mol file: 377731-29-8.mol

Synonyms:5-tert-Butyl-isophthalic acid monomethyl ester;377731-29-8;3-tert-butyl-5-methoxycarbonylbenzoic acid;3-tert-butyl-5-(methoxycarbonyl)benzoic acid;SCHEMBL545464;DTXSID10478519;KUPYAQNSGMRTJB-UHFFFAOYSA-N;FT-0755386;F94552;3-(tert-Butyl)-5-(methoxycarbonyl)benzoic acid

Chemical Property of 5-tert-Butyl-isophthalic acid monomethyl ester

Chemical Property:

• PSA: 63.60000
• LogP: 2.46890
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 236.10485899
• Heavy Atom Count: 17
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

5-TERT-BUTYL-ISOPHTHALIC ACID MONOMETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)OC)C(=O)O

Technology Process of 5-tert-Butyl-isophthalic acid monomethyl ester

There total 4 articles about 5-tert-Butyl-isophthalic acid monomethyl ester 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: 60.0%

methanol (67-56-1) + 5-t-butylisophthalic acid (2359-09-3) → 3-(tert-butyl)-5-(methoxycarbonyl)benzoic acid (377731-29-8)

Guidance literature:

With sulfuric acid; Heating / reflux;

Reference yield:

dimethyl 5-(tert-butyl)isophthalate (16308-65-9) → 3-(tert-butyl)-5-(methoxycarbonyl)benzoic acid (377731-29-8)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 3h;

Reference yield:

methanol (67-56-1) + 5-t-butylisophthalic acid (2359-09-3) → 3-(tert-butyl)-5-(methoxycarbonyl)benzoic acid (377731-29-8) + dimethyl 5-(tert-butyl)isophthalate (16308-65-9)

Guidance literature:

With sulfuric acid; at 70 ℃;

upstream raw materials:

methanol

5-t-butylisophthalic acid

dimethyl 5-(tert-butyl)isophthalate

Downstream raw materials:

C₄₈H₅₈O₆N₂

3-((tert-butoxycarbonyl)amino)-5-(tert-butyl)benzoic acid

3-tert-butyl-5-(2-hydroxypropan-2-yl)benzoic acid

methyl 3-((tert-butoxycarbonyl)amino)-5-(tert-butyl)benzoate

Refernces

• 1、 -. "SUBSTITUTED PIPERIDINES AS CCR3 ANTAGONISTS". Page/Page column 59. . Retrieved 2010/11/03.
• 2、 Blight, Barry A.,Wisner, James A.,Jennings, Michael C.. "Reversible formation of a [2]catenane through first- and second-sphere coordination". . p. 2835 - 2838. Retrieved 2008/02/11.