3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid

Base Information

• Chemical Name: 3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid
• CAS No.: 695215-94-2
• Molecular Formula: C11H13NO6S
• Molecular Weight: 287.293
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID10457041
• Wikidata: Q82279719
• Mol file: 695215-94-2.mol

Synonyms:695215-94-2;3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid;3-(Methoxycarbonyl)-5-[methyl(methylsulphonyl)amino]benzoic acid;3-methoxycarbonyl-5-[methyl(methylsulfonyl)amino]benzoic acid;3-(Methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid;3-(METHOXYCARBONYL)-5-(N-METHYLMETHYLSULFONAMIDO) BENZOIC ACID;SCHEMBL165562;DTXSID10457041;3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoicacid;VCB21594;MFCD09954475;SB82546;PS-11033;CS-0319557;AS-813/43502089

Chemical Property of 3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid

Chemical Property:

• PSA: 109.36000
• LogP: 1.64800
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 287.04635831
• Heavy Atom Count: 19
• Complexity: 454

Purity/Quality:

99% ^*data from raw suppliers

3-(Methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid

There total 4 articles about 3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic 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: 97.0%

dimethyl-5-[methyl(methylsulfonyl)amino]isophthalate (695215-93-1) → 3-(methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid (695215-94-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; at 0 - 20 ℃;

DOI:10.1021/jm301630s

Reference yield:

C11H12NO6S(1-)*Na(1+) → 3-(methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid (695215-94-2)

Guidance literature:

With hydrogenchloride; In water;

Reference yield:

dimethyl 5-aminoisophthalate (99-27-4) → 3-(methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid (695215-94-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 95 percent / pyridine / CH₂Cl₂ / 14 h / 23 °C

2.1: NaH / dimethylformamide / 23 °C

2.2: 91 percent / dimethylformamide / 5 h / 23 °C

3.1: 82 percent / NaOH / tetrahydrofuran; methanol; H₂O / 14 h / 23 °C

With pyridine; sodium hydroxide; sodium hydride; In tetrahydrofuran; methanol; dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1021/jm061338s

upstream raw materials:

dimethyl-5-[methyl(methylsulfonyl)amino]isophthalate

dimethyl 5-aminoisophthalate

5-methanesulphonylamino-isophthalic acid dimethyl ester

Downstream raw materials:

methyl-3-[methyl(methylsulfonyl)amino]-5-((1R)-1-phenylethylaminocarbonyl)benzoate

N-[1-(4-fluoro-phenyl)-ethyl]-5-(methanesulfonyl-methyl-amino)-isophthalamic acid methyl ester

methyl 3-[(methylamino)carbonyl]-5-[methyl(methylsulfonyl)amino]benzoate

C₁₇H₂₁N₃O₆S