4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid

Base Information

• Chemical Name: 4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid
• CAS No.: 180976-94-7
• Molecular Formula: C13H17NO4
• Molecular Weight: 251.27800
• European Community (EC) Number: 963-626-1
• DSSTox Substance ID: DTXSID30572725
• Wikidata: Q82461192
• Mol file: 180976-94-7.mol

Synonyms:180976-94-7;4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid;Boc-4-amino-3-methylbenzoic acid;N-Boc-4-amino-3-methylbenzoic acid;3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;4-[(tert-butoxycarbonyl)amino]-3-methylbenzoic acid;Benzoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-;4-(Boc-amino)-3-methylbenzoic acid;4-{[(tert-butoxy)carbonyl]amino}-3-methylbenzoic acid;4-(tert-butoxycarbonylamino)-3-methylbenzoic acid;SCHEMBL628865;DTXSID30572725;DATSAXPXARPPIG-UHFFFAOYSA-N;MFCD02682225;AKOS000169757;DS-7144;EN300-30949;D82242;4-tert-Butoxycarbonylamino-3-methyl-benzoic acid;A881049;4-((tert-Butoxycarbonyl)amino)-3-methylbenzoicacid

Chemical Property of 4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid

Chemical Property:

• PSA: 75.63000
• LogP: 3.11320
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 251.11575802
• Heavy Atom Count: 18
• Complexity: 321

Purity/Quality:

97% ^*data from raw suppliers

Boc-4-amino-3-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C

Technology Process of 4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic acid

There total 2 articles about 4-((tert-Butoxycarbonyl)amino)-3-methylbenzoic 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: 60.0%

di-tert-butyl dicarbonate (24424-99-5) + 4-amino 3-methylbenzoic acid (2486-70-6) → N-Boc-4-amino-3-methylbenzoic acid (180976-94-7)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; at 20 ℃;

DOI:10.1016/S0968-0896(99)00252-7

Reference yield:

4-amino 3-methylbenzoic acid (2486-70-6) → N-Boc-4-amino-3-methylbenzoic acid (180976-94-7)

Guidance literature:

Reference yield: 86.0%

(S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride (2491-18-1) + N-Boc-4-amino-3-methylbenzoic acid (180976-94-7) → N-Boc-4-amino-3-methylbenzoyl methionine methyl ester (180976-95-8)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/S0968-0896(99)00252-7

upstream raw materials:

di-tert-butyl dicarbonate

4-amino 3-methylbenzoic acid

Downstream raw materials:

N-Boc-4-amino-3-methylbenzoyl methionine methyl ester

(S)-2-[4-((R)-2-tert-Butoxycarbonylamino-3-tritylsulfanyl-propionylamino)-3-methyl-benzoylamino]-4-methylsulfanyl-butyric acid methyl ester

tert-butyl (6-methyl-1,3-dioxo-2-phenylisoindolin-5-yl)carbamate

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