4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoic acid

Base Information

• Chemical Name: 4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoic acid
• CAS No.: 241809-79-0
• Molecular Formula: C15H14 N2 O4
• Molecular Weight: 286.287
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID90431263
• Wikidata: Q82245111
• Mol file: 241809-79-0.mol

Synonyms:241809-79-0;4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoic acid;4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoic Acid;4-[(PYRIDIN-3-YLMETHOXYCARBONYLAMINO)-METHYL]-BENZOIC ACID;4-(((Pyridin-3-yLmethoxy)carbonylamino)-methyl)benzoic acid;4-[({[(Pyridin-3-yl)methoxy]carbonyl}amino)methyl]benzoic acid;4-((pyridin-3-ylmethoxycarbonylamino)methyl)benzoic acid;4-({[(pyridin-3-ylmethoxy)carbonyl]amino}methyl)benzoic acid;SCHEMBL2434821;4-(((pyridin-3-yLmethoxy)carbonylamino)methyl)benzoic acid;DTXSID90431263;HZUDHRTWQOKGOX-UHFFFAOYSA-N;AKOS022182856;AS-70612;CS-0179862;FT-0765242;EN300-6482037;4-[N-(pyridin-3-ylmethoxycarbonyl)amino-methyl]benzoic acid;4-[N-(pyridin-3-ylmethoxycarbonyl)aminomethyl]benzoic acid;4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoicacid;4-[({[(pyridin-3-ylmethyl)oxy]carbonyl}amino)methyl]benzoic acid

Chemical Property of 4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 548.3°Cat760mmHg
• PKA: 4.23±0.10(Predicted)
• Flash Point: 285.4°C
• PSA: 88.52000
• Density: 1.316g/cm³
• LogP: 2.59710
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 286.09535693
• Heavy Atom Count: 21
• Complexity: 354

Purity/Quality:

99% ^*data from raw suppliers

4-(((Pyridin-3-yLmethoxy)carbonylamino)-methyl)benzoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)O

Technology Process of 4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)benzoic acid

There total 4 articles about 4-((((Pyridin-3-ylmethoxy)carbonyl)amino)methyl)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: 98.0%

3-hydroxymethylpyridin (100-55-0) + p-aminomethylbenzoic acid (56-91-7) → 4-benzoic acid (241809-79-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; sodium chloride; 1,1'-carbonyldiimidazole; In N,N-dimethyl-formamide;

Reference yield: 86.2%

3-hydroxymethylpyridin (100-55-0) + p-aminomethylbenzoic acid (56-91-7) + 1,1'-carbonyldiimidazole (530-62-1) → 4-benzoic acid (241809-79-0)

Guidance literature:

3-hydroxymethylpyridin; 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 0 - 10 ℃; for 1.16667h;

p-aminomethylbenzoic acid; With sodium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 4h;

With hydrogenchloride; In tetrahydrofuran; water; pH=4.5;

Reference yield:

p-aminomethylbenzoic acid (56-91-7) + pyridin-3-ylmethyl 1H-imidazole-1-carboxylate (212632-27-4) → 4-benzoic acid (241809-79-0)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; In tetrahydrofuran; for 5h; Yield given; Ambient temperature;

DOI:10.1021/jm980565u

upstream raw materials:

p-aminomethylbenzoic acid

pyridin-3-ylmethyl 1H-imidazole-1-carboxylate

3-hydroxymethylpyridin

1,1'-carbonyldiimidazole

Downstream raw materials:

C₃₀H₃₀N₄O₅S

1,1-dimethylethyl {3-[({4-[({[(pyridin-3-ylmethyl)oxy]carbonyl}amino)methyl]phenyl}carbonyl)amino]biphenyl-4-yl}carbamate

N-(2-aminobenzyl)-4-[(3-pyridylmethoxycarbonyl)aminomethyl]benzamide

N-(2-pyridyl)-4-[(3-pyridylmethoxycarbonyl)aminomethyl]benzamide

Refernces

• 1、 -. "ANTICANCER AGENT DELIVERY MOLECULE". Paragraph 0173-0175. . Retrieved 2017/08/04.
• 2、 -. "SOLID FORMS OF ENTINOSTAT". Page/Page column 20. . Retrieved 2018/01/20.