Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride

Base Information

• Chemical Name: Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride
• CAS No.: 89022-08-2
• Molecular Formula: C17H18ClN3O4
• Molecular Weight: 363.7955
• UNII: NC5COP3XA3
• DSSTox Substance ID: DTXSID30237483
• Pharos Ligand ID: AB5PK5S3XRG1
• ChEMBL ID: CHEMBL540096
• Mol file: 89022-08-2.mol

Synonyms:NC5COP3XA3;4-((Aminoiminomethyl)amino)benzoic acid 4-(ethoxycarbonyl)phenyl ester hydrochloride;Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride;89022-08-2;4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride;CHEMBL540096;UNII-NC5COP3XA3;SCHEMBL7321495;NIOSH/DH1421750;DTXSID30237483;LS-35893;DH14217500;Benzoic acid, p-guanidino-, ethoxycarbonylphenyl ester, monohydrochloride;BENZOIC ACID, 4-((AMINOIMINOMETHYL)AMINO)-, 4-(ETHOXYCARBONYL)PHENYL ESTER, HYDROCHLORIDE (1:1)

Chemical Property of Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride

Chemical Property:

• Vapor Pressure: 5.09E-12mmHg at 25°C
• Boiling Point: 547°Cat760mmHg
• Flash Point: 284.6°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 363.0985838
• Heavy Atom Count: 25
• Complexity: 461

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.Cl

Technology Process of Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride

There total 2 articles about Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(ethoxycarbonyl)phenyl ester, monohydrochloride 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: 70.0%

Ethyl 4-hydroxybenzoate (120-47-8) + 4-guanidinobenzoic acid hydrochloride (42823-46-1) → 4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride (89022-08-2)

Guidance literature:

With pyridine; toluene-4-sulfonic acid; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; Ambient temperature;

DOI:10.1021/jm00154a015

Reference yield:

Ethyl 4-hydroxybenzoate (120-47-8) → 4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride (89022-08-2)

Guidance literature:

upstream raw materials:

Ethyl 4-hydroxybenzoate

4-guanidinobenzoic acid hydrochloride

Refernces

• 1、 -. "Contraceptive method". . . Retrieved 2008/06/13.