4-(Methoxycarbonyl)benzene-1-carboximidamidium

Base Information

• Chemical Name: 4-(Methoxycarbonyl)benzene-1-carboximidamidium
• CAS No.: 50466-15-4
• Molecular Formula: C9H10N2O2
• Molecular Weight: 178.191
• DSSTox Substance ID: DTXSID40964697
• Wikidata: Q82946742
• Mol file: 50466-15-4.mol

Synonyms:50466-15-4;DTXSID40964697;4-(Methoxycarbonyl)benzene-1-carboximidamidium

Chemical Property of 4-(Methoxycarbonyl)benzene-1-carboximidamidium

Chemical Property:

• Vapor Pressure: 0.00144mmHg at 25°C
• Refractive Index: 1.565
• Boiling Point: 296.4°C at 760 mmHg
• Flash Point: 133.1°C
• PSA: 76.17000
• Density: 1.22g/cm³
• LogP: 1.55730
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.082052598
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

98%min ^*data from raw suppliers

4-Methoxycarbonylbenzamidinediaceticacidsalt 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C(=[NH2+])N

Technology Process of 4-(Methoxycarbonyl)benzene-1-carboximidamidium

There total 5 articles about 4-(Methoxycarbonyl)benzene-1-carboximidamidium 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:

methyl (Z)-4-(N’-hydroxycarbamimidoyl)benzoate (184778-33-4,65695-05-8) → methyl 4-(N-carbamimidoyl)benzoate (50466-15-4)

Guidance literature:

With hydrogen; acetic anhydride; acetic acid; palladium on activated charcoal; Yield given. Multistep reaction;

DOI:10.1080/00397919608003838

Reference yield:

C11H12N2O4 → methyl 4-(N-carbamimidoyl)benzoate (50466-15-4)

Guidance literature:

With potassium formate; palladium on activated charcoal; In methanol; at 20 ℃; for 0.166667h;

DOI:10.1055/s-2007-977444

Reference yield:

4-cyanobenzoic acid methyl ester (1129-35-7) → methyl 4-(N-carbamimidoyl)benzoate (50466-15-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 60 percent / NH₂OH*HCl, potassium tert-butoxide / methanol; toluene / 17 h / 70 - 80 °C

2: 1.) Ac₂O, AcOH, 2.) H₂ / 2.) Pd-C

With hydroxylamine hydrochloride; potassium tert-butylate; hydrogen; acetic anhydride; acetic acid; palladium on activated charcoal; In methanol; toluene;

DOI:10.1080/00397919608003838

upstream raw materials:

methyl (Z)-4-(N’-hydroxycarbamimidoyl)benzoate

4-cyanobenzoic acid methyl ester

Downstream raw materials:

methyl 4-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidoyl)benzoate

Refernces

• 1、 Judkins, Brian D.,Allen, David G.,Cook, Tracey A.,Evans, Brian,Sardharwala, Tsarina E.. "A versatile synthesis of amidines from nitriles via amidoximes". . p. 4351 - 4367. Retrieved 2007/10/03.