4-Nitrophenyl 4-guanidinobenzoate

Base Information

• Chemical Name: 4-Nitrophenyl 4-guanidinobenzoate
• CAS No.: 21658-26-4
• Molecular Formula: C14H12 N4 O4
• Molecular Weight: 300.274
• Hs Code.: 2925290090
• DSSTox Substance ID: DTXSID90176041
• Nikkaji Number: J36.022H
• Pharos Ligand ID: XS5Z6L38RUM7
• ChEMBL ID: CHEMBL550687
• Mol file: 21658-26-4.mol

Synonyms:4-nitrophenyl 4'-guanidinobenzoate;4-nitrophenyl 4'-guanidinobenzoate, hydrochloride;4-nitrophenyl p'-guanidinobenzoate;p-nitrophenyl p'-guanidinobenzoate;para-nitrophenyl p'-guanidinobenzoate

Chemical Property of 4-Nitrophenyl 4-guanidinobenzoate

Chemical Property:

• Melting Point: 228-231 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 559.7°Cat760mmHg
• PKA: 10.07±0.10(Predicted)
• Flash Point: 292.3°C
• PSA: 134.02000
• Density: 1.44g/cm³
• LogP: 3.51560
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 300.08585488
• Heavy Atom Count: 22
• Complexity: 429

Purity/Quality:

99% ^*data from raw suppliers

4-NITROPHENYL 4-GUANIDINOBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to d"> x." target="_blank">Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to d

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N

Technology Process of 4-Nitrophenyl 4-guanidinobenzoate

There total 1 articles about 4-Nitrophenyl 4-guanidinobenzoate 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'-Nitrophenyl 4-guanidinobenzoate (21658-26-4)

Guidance literature:

aus 4-Guanidinobenzoesaeure, p-Nitrophenol;

Reference yield:

4'-Nitrophenyl 4-guanidinobenzoate (21658-26-4) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 4-guanidinobenzoic acid (16060-65-4)

Guidance literature:

In water; at 25 ℃; Rate constant; Equilibrium constant; reaction with human serum albumin at pH=7.4; pH dependency of the reaction;

DOI:10.1248/cpb.39.1292

Reference yield:

methyl (3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl)phenylacetate hydrochloride + 4'-Nitrophenyl 4-guanidinobenzoate (21658-26-4) + water (7732-18-5) → methyl (3-(3-(4-guanidinobenzoylamino)propyl)-2,5-dioxoimidazolidin-1-yl)phenylacetate hydrochloride

Guidance literature:

With N-ethylmorpholine;; benzotriazol-1-ol; In N-methyl-acetamide; methanol; dichloromethane; acetic acid;

Downstream raw materials:

4-nitro-phenol

4-guanidinobenzoic acid

Refernces