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

Base Information

• Chemical Name: 3-((tert-Butoxycarbonyl)amino)-4-chlorobenzoic acid
• CAS No.: 160450-12-4
• Molecular Formula: C12H14ClNO4
• Molecular Weight: 271.7
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID60590513
• Wikidata: Q82484181
• Mol file: 160450-12-4.mol

Synonyms:160450-12-4;3-((tert-Butoxycarbonyl)amino)-4-chlorobenzoic acid;Boc-3-amino-4-chlorobenzoic acid;4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;Benzoic acid, 4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-;Benzoic acid,4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-;3-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid;Thiocyclamhydrogenoxalate;SCHEMBL14085553;DTXSID60590513;AKOS000169066;AS-76622;AM20210036;CS-0154436;EN300-30938;D94541;3-(tert-butoxycarbonylamino)-4-chlorobenzoic acid;A883206;3-{[(tert-butoxy)carbonyl]amino}-4-chlorobenzoic acid

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

Chemical Property:

• Boiling Point: 352.4 °C at 760 mmHg
• Flash Point: 166.9 °C
• PSA: 75.63000
• Density: 1.338 g/cm³
• LogP: 3.45820
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.0611356
• Heavy Atom Count: 18
• Complexity: 327

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=C(C=CC(=C1)C(=O)O)Cl

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

There total 1 articles about 3-((tert-Butoxycarbonyl)amino)-4-chlorobenzoic 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:

C15H18ClNO4 (1229294-74-9) → 3-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid (160450-12-4)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; N-methylaniline; In tetrahydrofuran; at 20 ℃;

DOI:10.1021/jm100089e

Reference yield: 95.0%

3-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid (160450-12-4) → C12H16ClNO3

Guidance literature:

With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 15h;

DOI:10.1021/jacs.8b04053

Reference yield:

3-[(tert-butoxycarbonyl)amino]-4-chlorobenzoic acid (160450-12-4) + C24H37N3O6 → C36H49ClN4O9

Guidance literature:

With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/jm100089e

upstream raw materials:

C₁₅H₁₈ClNO₄

Refernces