Praxadine

Base Information

• Chemical Name: Praxadine
• CAS No.: 4023-00-1
• Molecular Formula: C4H6N4
• Molecular Weight: 110.118
• Hs Code.: 2933199090
• UNII: 12L58GX4AS
• DSSTox Substance ID: DTXSID3048366
• Nikkaji Number: J8.291K
• Wikidata: Q27251420
• NCI Thesaurus Code: C66457
• Pharos Ligand ID: HVUNT2948QSQ
• ChEMBL ID: CHEMBL503356
• Mol file: 4023-00-1.mol

Synonyms:pyrazole-1-carboxamidine

Chemical Property of Praxadine

Chemical Property:

• Vapor Pressure: 0.066mmHg at 25°C
• Melting Point: 97-101 °C
• Refractive Index: 1.683
• Boiling Point: 230.4°C at 760 mmHg
• PKA: 7.53±0.49(Predicted)
• Flash Point: 93.1°C
• PSA: 67.69000
• Density: 1.42g/cm³
• LogP: 1.22670
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 110.059246208
• Heavy Atom Count: 8
• Complexity: 100

Purity/Quality:

98%min ^*data from raw suppliers

Pyrazole-1-carboxamidine 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(N=C1)C(=N)N

Technology Process of Praxadine

There total 2 articles about Praxadine 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: 95.0%

NH-pyrazole (288-13-1) + CYANAMID (420-04-2) → 1H-Pyrazole-1-carboxamidine (4023-00-1)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 2h; Inert atmosphere; Reflux;

DOI:10.1021/acs.jmedchem.6b01473

Reference yield:

→ 1H-Pyrazole-1-carboxamidine (4023-00-1)

Guidance literature:

Aminoguanidinbicarbonat, Propargylaldehyd, HCl (Ausb. 93percent);

Reference yield: 100.0%

benzyl 4-aminopiperidine-1-carboxylate (120278-07-1) + 1H-Pyrazole-1-carboxamidine (4023-00-1) → benzyl 4-carbamimidamidopiperidine-1-carboxylate (959793-10-3)

Guidance literature:

benzyl 4-aminopiperidine-1-carboxylate; 1H-Pyrazole-1-carboxamidine; With triethylamine; In acetonitrile; at 60 ℃; for 18h;

With sodium hydrogencarbonate; In water; Product distribution / selectivity;

upstream raw materials:

NH-pyrazole

CYANAMID

Downstream raw materials:

tert-butyl (1H-pyrazol-1-ylcarbonoimidoyl)carbamate

(N)-benzyloxycarbonyl-1H-pyrazole-1-carboxamidine

benzyl 4-carbamimidamidopiperidine-1-carboxylate

1-(6-chloronaphthalene-2-sulfonyl)-4-(cis-4-guanidinocyclohexane-1-ylcarbonyl)piperazine

Refernces

• 1、 -. "Non-peptide GnRH agents, methods and intermediates for their preparation". Page/Page column 18. . Retrieved 2008/06/13.