5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Base Information

Chemical Name:5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid
CAS No.:86514-40-1
Molecular Formula:C19H17ClN4O4
Molecular Weight:400.821
Hs Code.:
DSSTox Substance ID:DTXSID901118384

Synonyms:SCHEMBL11001142;DTXSID901118384;5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid;86514-40-1

Suppliers and Price of 5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Chemical Property:

XLogP3:3.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:7
Exact Mass:400.0938327
Heavy Atom Count:28
Complexity:546

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2N3C(=NC(=N3)C(=O)O)CCl

Technology Process of 5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic acid

There total 3 articles about 5-(Chloromethyl)-1-[2-[(ethoxycarbonyl)phenylamino]phenyl]-1H-1,2,4-triazole-3-carboxylic 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:

: 86514-36-5
ethyl 2-nitro-N-phenylbenzene-1-carbamate

: 86514-40-1
5-(chloromethyl)-1-<2-(N-ethoxycarbonyl-N-phenylamino)phenyl>-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 93 percent / hydrogen / Raney-Ni / ethanol / 29 h / 20 °C

2: 1.) cc. HCl; 2.) aq. K₂CO₃ / 1.) AcOH, 2 deg C, 15 min; 2.) pH=6, 5 deg C, 2 h

3: 1.) aq. NaOH; 2.) aq. HCl / 1.) MeOH, room temp., 90 min; 2.) 0 deg C, 3 h, pH=2

With hydrogenchloride; sodium hydroxide; hydrogen; potassium carbonate; nickel; In ethanol;
DOI:10.1002/hlca.19870700817

Reference yield:

: 86514-39-8
diethyl 2-(2-chloroacetamido)-2-<<2-(N-ethoxycarbonyl-N-phenylamino)phenyl>azo>malonate

: 86514-40-1
5-(chloromethyl)-1-<2-(N-ethoxycarbonyl-N-phenylamino)phenyl>-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: With sodium hydroxide; Yield given. Multistep reaction; 1.) methanol-water;

Reference yield:

: 86514-37-6
ethyl 2-amino-N-phenylbenzene-1-carbamate

: 86514-40-1
5-(chloromethyl)-1-<2-(N-ethoxycarbonyl-N-phenylamino)phenyl>-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) cc. HCl; 2.) aq. K₂CO₃ / 1.) AcOH, 2 deg C, 15 min; 2.) pH=6, 5 deg C, 2 h

2: 1.) aq. NaOH; 2.) aq. HCl / 1.) MeOH, room temp., 90 min; 2.) 0 deg C, 3 h, pH=2

With hydrogenchloride; sodium hydroxide; potassium carbonate;
DOI:10.1002/hlca.19870700817