Xenazoic acid

Base Information

• Chemical Name: Xenazoic acid
• CAS No.: 1174-11-4
• Molecular Formula: C23H21 N O4
• Molecular Weight: 0
• Hs Code.: 2922509090
• NSC Number: 59182,58991,43842
• UNII: KDU8VH09O8
• DSSTox Substance ID: DTXSID10862575
• Nikkaji Number: J7.299K
• Wikidata: Q27282203
• NCI Thesaurus Code: C66662
• ChEMBL ID: CHEMBL1909289
• Mol file: 1174-11-4.mol

Synonyms:Xenazoic acid;Xenalamine;1174-11-4;Xenovis;Xenazoic;Xenazoic acid [INN];Xanalamine;Acido xenazoico;Acide xenazoique;CV 58903;Acidum xenazoicum;SKF-8318;NSC-43842;NSC-58991;NSC-59182;4-[[1-ethoxy-2-oxo-2-(4-phenylphenyl)ethyl]amino]benzoic acid;UNII-KDU8VH09O8;CV58903;KDU8VH09O8;p-((alpha-Ethoxy-p-phenylphenacyl)amino)benzoic acid;SKF 8318;CV-58903;4-(alpha-Ethoxy-4-phenylphenacylamino)benzoesaeure;Benzoic acid, p-[(.alpha.-ethoxy-p-phenylphenacyl)amino]-;Benzoic acid, 4-[(2-[1,1'-biphenyl]-4-yl-1-ethoxy-2-oxoethyl)amino]-;p-[(.alpha.-Ethoxy-p-phenylphenacyl)amino]benzoic acid;Benzoic acid,1'-biphenyl]-4-yl-1-ethoxy-2-oxoethyl)amino]-;P-((.ALPHA.-ETHOXY-P-PHENYLPHENACYL)AMINO)BENZOIC ACID;BENZOIC ACID, P-((.ALPHA.-ETHOXY-P-PHENYLPHENACYL)AMINO)-;Benzoic acid, 4-((2-(1,1'-biphenyl)-4-yl-1-ethoxy-2-oxoethyl)amino)-;XENAZOIC ACID [MI];NCIOpen2_007697;SCHEMBL467455;CHEMBL1909289;NIOSH/DG4375200;DTXSID10862575;NSC43842;NSC58991;NSC59182;NSC 43842;NSC 58991;NSC 59182;AKOS040742830;LS-36140;HY-100268;CS-0018419;DG43752000;Benzoic acid, p-(alpha-ethoxy-p-phenylphenacylamino)-;Q27282203;p-(((4-Biphenylylcarbonyl)ethoxymethyl)amino)benzoic acid;Benzoic acid, p-(((4-biphenylylcarbonyl)ethoxymethyl)amino)-;p-(N-(alpha-Ethoxy-beta-keto-beta-p-biphenyl)ethylamino)benzoic acid;4-[(2-[1,1'-biphenyl]-4-yl-1-ethoxy-2-oxoethyl)amino]benzoic acid;4-{[2-([1,1'-Biphenyl]-4-yl)-1-ethoxy-2-oxoethyl]amino}benzoic acid

Chemical Property of Xenazoic acid

Chemical Property:

• Vapor Pressure: 1.19E-16mmHg at 25°C
• Melting Point: 192° (dec)
• Boiling Point: 628.2°C at 760 mmHg
• Flash Point: 333.7°C
• PSA: 75.63000
• Density: 1.241g/cm³
• LogP: 4.78220
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 375.14705815
• Heavy Atom Count: 28
• Complexity: 501

Purity/Quality:

98%,99%, ^*data from raw suppliers

XenazoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O
• Uses: Xenazoic Acid has been identified in virtual screening against TRβ agonist binding pocket.

Technology Process of Xenazoic acid

There total 6 articles about Xenazoic 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:

4-(α-hydroxy-4-phenyl-phenacylamino)-benzoic acid (99433-18-8) → p-[(α-Ethoxy-p-phenylphenacyl)amino]benzoic acid (1174-11-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 140 °C / 14 Torr

DOI:10.1021/jm50008a008

Reference yield:

4-<(Biphenyl-4-yl)-glyoxalidenamino>-benzoesaeure (3686-70-2) → p-[(α-Ethoxy-p-phenylphenacyl)amino]benzoic acid (1174-11-4)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂O / dioxane

2: 140 °C / 14 Torr

With water; In 1,4-dioxane;

DOI:10.1021/jm50008a008

Reference yield:

4-biphenylglyoxal (4974-58-7) + 4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → p-[(α-Ethoxy-p-phenylphenacyl)amino]benzoic acid (1174-11-4)

Guidance literature:

With ethanol;

upstream raw materials:

4-biphenylglyoxal

4-amino-benzoic acid

ethanol

4-<(Biphenyl-4-yl)-glyoxalidenamino>-benzoesaeure

Downstream raw materials:

4-(α-hydroxy-4-phenyl-phenacylamino)-benzoic acid

4-<(Biphenyl-4-yl)-glyoxalidenamino>-benzoesaeure