4-Amidino-benzoic acid ethyl ester hydrochloride

Base Information

• Chemical Name: 4-Amidino-benzoic acid ethyl ester hydrochloride
• CAS No.: 5418-97-3
• Molecular Formula: C10H13ClN2O2
• Molecular Weight: 228.678
• DSSTox Substance ID: DTXSID50969138
• NSC Number: 10551
• Mol file: 5418-97-3.mol

Synonyms:5418-97-3;4-amidino-benzoic acid ethyl ester hydrochloride;SCHEMBL5548938;4-carbethoxybenzamidinium chloride;DTXSID50969138;YQLMHXJICJZZFV-UHFFFAOYSA-N;NSC10551;ethyl 4-amidinobenzoate hydrochloride;ethyl-4-amidinobenzoate hydrochloride;NSC-10551;AKOS024390484;ethyl-4-carbamimidoylbenzoate hydrochloride;ethyl 4-[amino(imino)methyl]benzoate hydrochloride;Ethyl 4-carbamimidoylbenzoate--hydrogen chloride (1/1)

Chemical Property of 4-Amidino-benzoic acid ethyl ester hydrochloride

Chemical Property:

• Vapor Pressure: 0.000588mmHg at 25°C
• Boiling Point: 310.8°Cat760mmHg
• Flash Point: 141.7°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.0665554
• Heavy Atom Count: 15
• Complexity: 220

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Amidino-benzoic acid ethyl ester hydrochloride

There total 5 articles about 4-Amidino-benzoic acid ethyl ester 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:

4-cyanobenzoic acid hydrochloride → 4-amidino-benzoic acid ethyl ester hydrochloride (5418-97-3)

Guidance literature:

4-cyanobenzoic acid hydrochloride; With hydrogenchloride; In ethanol; at 0 - 20 ℃; for 22h;

With ammonia; In ethanol; at 0 - 20 ℃; for 76h;

Reference yield:

4-cyanobenzoic Acid (619-65-8,333406-09-0) → 4-amidino-benzoic acid ethyl ester hydrochloride (5418-97-3)

Guidance literature:

Multi-step reaction with 2 steps

2: NH₃ / H₂O

With ammonia; In water;

Reference yield:

4-Methoxycarbonimidoyl-benzoic acid ethyl ester; hydrochloride → 4-amidino-benzoic acid ethyl ester hydrochloride (5418-97-3)

Guidance literature:

With ammonia; In ethanol; at 0 ℃; for 96h;

DOI:10.1021/jm00166a023

upstream raw materials:

4-carbethoxyimidobenzoesaeureethylester-hydrochloride

4-cyanobenzoic Acid

ethyl 4-cyanobenzoate

Downstream raw materials:

4-(5-Hexyl-pyrimidin-2-yl)-benzoyl chloride

4-(5-hexylpyrimidin-2-yl)benzoic acid

4-(5-Hexyl-pyrimidin-2-yl)-benzoic acid 4-propyl-cyclohexyl ester

4-(5-Hexyl-pyrimidin-2-yl)-benzoic acid 4-butyl-cyclohexyl ester