3-(Benzoylamino)benzoic acid

Base Information

• Chemical Name: 3-(Benzoylamino)benzoic acid
• CAS No.: 587-54-2
• Molecular Formula: C14H11NO3
• Molecular Weight: 241.246
• Hs Code.: 2924299090
• NSC Number: 83624
• DSSTox Substance ID: DTXSID10292555
• Nikkaji Number: J79.677H
• Wikidata: Q82030908
• ChEMBL ID: CHEMBL1513568
• Mol file: 587-54-2.mol

Synonyms:3-(benzoylamino)benzoic acid;3-benzamidobenzoic acid;587-54-2;3-benzoylamino-benzoic acid;3-Benzoylaminobenzoic acid;3-[(phenylcarbonyl)amino]benzoic acid;CHEMBL1513568;3-benzamidobenzoicacid;Oprea1_331129;Oprea1_475451;CBDivE_001421;MLS000104827;SCHEMBL679144;3-(benzoylamino) benzoic acid;DTXSID10292555;HMS2744C23;NSC83624;BDBM50486028;MFCD00157843;NSC-83624;STK256892;AKOS000104519;SB76859;AM804093;AS-39435;SMR000054760;CS-0035460;EU-0033427;SR-01000389180;SR-01000389180-1;TRANS,TRANS-4-(4-ETHOXY-2,3-DIFLUORO-PHENYL)-4-ETHYL-BICYCLOHEXYL

Chemical Property of 3-(Benzoylamino)benzoic acid

Chemical Property:

• Vapor Pressure: 1.31E-05mmHg at 25°C
• Melting Point: 252.5°C
• Refractive Index: 1.5780 (estimate)
• Boiling Point: 353.5°C at 760 mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 167.6°C
• PSA: 66.40000
• Density: 1.334g/cm³
• LogP: 2.71010
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.07389321
• Heavy Atom Count: 18
• Complexity: 310

Purity/Quality:

98%min ^*data from raw suppliers

3-(Benzoylamino)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)O

Technology Process of 3-(Benzoylamino)benzoic acid

There total 13 articles about 3-(Benzoylamino)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: 90.0%

3-benzoylamino-benzoic acid methyl ester (39799-70-7) → 3-benzamidobenzoic acid (587-54-2)

Guidance literature:

3-benzoylamino-benzoic acid methyl ester; With lithium hydroxide monohydrate; water; In tetrahydrofuran; for 16h;

With hydrogenchloride; In tetrahydrofuran; water;

Reference yield: 84.0%

benzoyl chloride (98-88-4) + meta-aminobenzoic acid (99-05-8,159139-79-4) → 3-benzamidobenzoic acid (587-54-2)

Guidance literature:

With pyridine; at 20 ℃;

Reference yield: 30.0%

3'-methylbenzanilide (582-77-4) → 3-benzamidobenzoic acid (587-54-2)

Guidance literature:

With potassium permanganate; In water; for 1.5h; Heating;

DOI:10.1021/jo00276a045

upstream raw materials:

pyridine

benzoyl chloride

meta-aminobenzoic acid

N-phenyl benzoyl amide

Downstream raw materials:

2-oxo-2-(p-tolyl)ethyl 3-(benzamido)benzoate

N-(2,6-dimethyl-4-heptafluoro-n-propylthio)phenyl-3-(benzoylamino)benzamide

N-(2,6-dimethyl-4-heptafluoroisopropyl)phenyl-3-(phenylthiocarbonylamino)benzthioamide

N-(2,6-dimethyl-4-heptafluoroisopropyl)phenyl-3-(phenylthiocarbonylamino)benzamide

Refernces

• 1、 Heimburg, Tino,Chakrabarti, Alokta,Lancelot, Julien,Marek, Martin,Melesina, Jelena,Hauser, Alexander-Thomas,Shaik, Tajith B.,Duclaud, Sylvie,Robaa, Dina,Erdmann, Frank,Schmidt, Matthias,Romier, Christophe,Pierce, Raymond J.,Jung, Manfred,Sippl, Wolfgang. "Structure-Based Design and Synthesis of Novel Inhibitors Targeting HDAC8 from Schistosoma mansoni for the Treatment of Schistosomiasis". . p. 2423 - 2435. Retrieved 2016/04/10.
• 2、 Chen, Deliang,Ma, Lili,Kanalas, John J.,Gao, Jian,Pawlik, Jennifer,Jimenez, Maria Estrella,Walter, Mary A.,Peterson, Johnny W.,Gilbertson, Scott R.,Schein, Catherine H.. "Structure-based redesign of an edema toxin inhibitor". experimental part. p. 368 - 376. Retrieved 2012/03/22.