5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid

Base Information

• Chemical Name: 5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid
• CAS No.: 30479-81-3
• Molecular Formula: C15H13N3O5S
• Molecular Weight: 347.351
• Hs Code.: 2933199090
• European Community (EC) Number: 622-597-2
• DSSTox Substance ID: DTXSID30366126
• Nikkaji Number: J1.705.322A
• Wikidata: Q82151224
• Mol file: 30479-81-3.mol

Synonyms:30479-81-3;5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid;5-(3-amino-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid;5-(3-Amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid;1-(4-Phenoxy-3-sulfophenyl)-3-amino-pyrazoline-5-one;Benzenesulfonic acid, 5-(3-amino-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-2-phenoxy-;CBDivE_002002;SBB056893;Cambridge id 5104427;SCHEMBL7831352;DTXSID30366126;CCG-49183;AKOS024356704;FT-0638922;AB00073682-01;SR-01000195234;J-017973;SR-01000195234-1;SR-01000195234-2;1-(3-Sulfo-4-phenoxyphenyl)-3-amino-1H-pyrazole-5(4H)-one;5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid, technical grade, 92%

Chemical Property of 5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid

Chemical Property:

• Melting Point: 297 °C (dec.)(lit.)
• PSA: 130.67000
• Density: 1.56g/cm³
• LogP: 3.01620
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 347.05759170
• Heavy Atom Count: 24
• Complexity: 609

Purity/Quality:

99%, ^*data from raw suppliers

5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid technical grade, 92% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=NN(C1=O)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O)N

Technology Process of 5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid

There total 1 articles about 5-(3-Amino-5-oxo-2-pyrazolin-1-yl)-2-phenoxybenzenesulfonic acid 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:

→ JFD 00458 (30479-81-3)

Guidance literature:

3-Imino-3-<3-sulfo-4-phenoxy-phenylhydrazino>-propionsaeure-aethylester, 1. Natriummethylat, 23grad, 2. wss. HCl;

Reference yield: 48.0%

JFD 00458 (30479-81-3) + tetradecanoyl chloride (112-64-1) → C29H39N3O6S (32654-05-0)

Guidance literature:

With triethylamine; In acetonitrile; for 1h; Heating / reflux;

Reference yield: 38.0%

pentadecanoyl chloride (17746-08-6) + JFD 00458 (30479-81-3) → C30H41N3O6S (862589-09-1)

Guidance literature:

With triethylamine; In acetonitrile; for 1h; Heating / reflux;

Downstream raw materials:

C₂₉H₃₉N₃O₆S

C₂₇H₃₅N₃O₆S

C₃₀H₄₁N₃O₆S

C₃₃H₄₅N₃O₆S