Diethyl 5-aminoisophthalate hydrochloride

Base Information

• Chemical Name: Diethyl 5-aminoisophthalate hydrochloride
• CAS No.: 42122-73-6
• Molecular Formula: C12H15NO4
• Molecular Weight: 237.255
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID00585569
• Mol file: 42122-73-6.mol

Synonyms:diethyl 5-aminoisophthalate hydrochloride;42122-73-6;1,3-diethyl 5-aminobenzene-1,3-dicarboxylate hydrochloride;diethyl 5-aminobenzene-1,3-dicarboxylate;hydrochloride;105222-17-1;DTXSID00585569;AKOS027382448;AS-65277;CS-0289369;DIETHYL5-AMINOISOPHTHALATEHYDROCHLORIDE;EN300-05128;D96000;SR-01000040321;SR-01000040321-1;Z56893135;Diethyl 5-aminobenzene-1,3-dicarboxylate--hydrogen chloride (1/1);Triethyleneglycolbis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate

Chemical Property of Diethyl 5-aminoisophthalate hydrochloride

Chemical Property:

• Vapor Pressure: 3.02E-06mmHg at 25°C
• Melting Point: >300 °C
• Refractive Index: 1.544
• Boiling Point: 388.7 °C at 760 mmHg
• PKA: 2.40±0.10(Predicted)
• Flash Point: 183.1 °C
• PSA: 78.62000
• Density: 1.183 g/cm³
• LogP: 2.20340
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 273.0767857
• Heavy Atom Count: 18
• Complexity: 254

Purity/Quality:

98%Min ^*data from raw suppliers

Diethyl 5-aminoisophthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC(=C1)N)C(=O)OCC.Cl

Technology Process of Diethyl 5-aminoisophthalate hydrochloride

There total 3 articles about Diethyl 5-aminoisophthalate hydrochloride 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: 100.0%

ethanol (64-17-5) + 5-aminoisophthalic acid (99-31-0) → diethyl 5-aminoisophthalate (42122-73-6)

Guidance literature:

With sulfuryl dichloride; at 0 ℃; for 5h; Reflux;

DOI:10.1021/ol500381c

Reference yield:

5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) → diethyl 5-aminoisophthalate (42122-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / H₂ / Pd/C / methanol / 1 h / 20 °C / 760 Torr

2: 82 percent / conc. H₂SO₄ / 16 h / Heating

With sulfuric acid; hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1080/15257779908043075

Reference yield:

diethyl 5-nitro-isophthalate (10560-13-1) → diethyl 5-aminoisophthalate (42122-73-6)

Guidance literature:

With hydrogenchloride; ethanol; zinc;

upstream raw materials:

diethyl 5-nitro-isophthalate

ethanol

5-aminoisophthalic acid

5-nitrobenzene-1,3-dicarboxylic acid

Downstream raw materials:

5-acetamidebenzene-1,3-dicarboxylic acid

2-allyloxycarbonylamino-isophthalic acid diethyl ester

5-[((E)-Hexadec-2-enyl)oxycarbonylamino]-isophthalic acid

5-[((E)-Hexadec-2-enyl)oxycarbonylamino]-isophthalic acid diethyl ester

Refernces

• 1、 Kumar, Ashish,Dubey, Mrigendra,Kumar, Amit,Pandey, Daya Shankar. "A saponification-triggered gelation of ester-based Zn(ii) complex through conformational transformations". . p. 10086 - 10089. Retrieved 2014.
• 2、 Chen, Zijuan,Yan, Xiaodan,Li, Meiyan,Wang, Shuhua,Chen, Chao. "Defect-Engineered Chiral Metal-Organic Frameworks for Efficient Asymmetric Aldol Reaction". supporting information. p. 4362 - 4365. Retrieved 2021/05/04.
• 3、 -. "Azo aryl urea derivative, and preparation method and application thereof". Paragraph 0117-0118; 0119-0120. . Retrieved 2020/06/17.