1-Phenylbiguanide

Base Information

• Chemical Name: 1-Phenylbiguanide
• CAS No.: 102-02-3
• Molecular Formula: C8H11 N5
• Molecular Weight: 177.209
• European Community (EC) Number: 202-998-5
• UNII: W8PKA3T2I3
• DSSTox Substance ID: DTXSID90144508
• Nikkaji Number: J5.000H
• Wikipedia: Phenylbiguanide
• Wikidata: Q25100298
• Pharos Ligand ID: DTKKTFRNCRNW
• ChEMBL ID: CHEMBL13791
• Mol file: 102-02-3.mol

Synonyms:1-phenylbiguanide;N-phenyl-N'-guanylguanidine;phenyl biguanide;phenyl biguanide dihydrochloride;phenyl biguanide hydrochloride;phenyl biguanide monohydrochloride;phenyl diguanide;phenylbiguanide;phenyldiguanide

Chemical Property of 1-Phenylbiguanide

Chemical Property:

• Vapor Pressure: 3.08E-06mmHg at 25°C
• Melting Point: 135-142 °C(lit.)
• Refractive Index: 1.656
• Boiling Point: 388.4°Cat760mmHg
• PKA: 10.76, 2.13(at 25℃)
• Flash Point: 188.7°C
• PSA: 100.28000
• Density: 1.33g/cm³
• LogP: 1.88000
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: alcohol: freely soluble
• XLogP3: 0
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 177.10144537
• Heavy Atom Count: 13
• Complexity: 211

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Phenylbiguanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N=C(N)N=C(N)N
• Uses: 1-Phenylbiguanide is a 5-hydroxytryptamine receptor agonist.

Technology Process of 1-Phenylbiguanide

There total 10 articles about 1-Phenylbiguanide 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: 75.0%

aniline (62-53-3) + N-Cyanoguanidine (127099-85-8,780722-26-1,461-58-5) → 1-phenylbiguanide (102-02-3)

Guidance literature:

aniline; N-Cyanoguanidine; In toluene; at 20 ℃; for 0.25h;

With hydrogenchloride; In water; toluene; for 7h;

DOI:10.1155/2017/1212609

Reference yield:

1-phenylbiguanide monohydrochloride (55-57-2) → 1-phenylbiguanide (102-02-3)

Guidance literature:

With sodium ethanolate; In ethanol; at 20 ℃; for 3h;

Reference yield:

aniline hydrochloride (142-04-1,36663-09-9) + N-Cyanoguanidine (127099-85-8,780722-26-1,461-58-5) → 1-phenylbiguanide (102-02-3)

Guidance literature:

With pyridine;

upstream raw materials:

pyridine

pyridine hydrochloride

aniline

N-Cyanoguanidine

Downstream raw materials:

N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-N'-phenylguanidine

1-(4-amino-6-anilino-[1,3,5]triazin-2-yl)-propan-2-one

4-Anilino-6-amino-s-triazin-2-propionsaeure

2-(4-amino-6-anilino-[1,3,5]triazin-2-yl)-ethanol

Refernces

• 1、 Gutierrez-Lara, Erika,Martínez-Conde, Carlos,Rosales-Ortega, Edgar,Ramírez-Espinosa, Juan José,Rivera-Leyva, Julio C.,Centurión, David,Carvajal, Karla,Ortega-Cuellar, Daniel,Estrada-Soto, Samuel,Navarrete-Vázquez, Gabriel. "Synthesis and in Vitro AMPK Activation of Cycloalkyl/Alkarylbiguanides with Robust in Vivo Antihyperglycemic Action". . . Retrieved 2017.
• 2、 -. "Novel compounds having treatment of immune diseases and use therof". Paragraph 0086-0092. . Retrieved 2016/11/24.