Metosulam

Base Information

• Chemical Name: Metosulam
• CAS No.: 139528-85-1
• Molecular Formula: C14H13 Cl2 N5 O4 S
• Molecular Weight: 418.26
• European Community (EC) Number: 604-145-6
• UNII: 38SY84A64X
• DSSTox Substance ID: DTXSID9047544
• Nikkaji Number: J669.286I
• Wikidata: Q17124753
• Metabolomics Workbench ID: 46712
• ChEMBL ID: CHEMBL2288020
• Mol file: 139528-85-1.mol

Synonyms:metosulam;N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-1,2,4-triazolo-(1,5a)-pyrimidine-2-sulfonamide

Chemical Property of Metosulam

Chemical Property:

• Melting Point: 211℃
• Boiling Point: °Cat760mmHg
• PKA: 4.28±0.50(Predicted)
• Flash Point: °C
• PSA: 116.09000
• Density: 1.66g/cm³
• LogP: 3.71130
• Storage Temp.: 0-6°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 417.0065305
• Heavy Atom Count: 26
• Complexity: 594

Purity/Quality:

99% ^*data from raw suppliers

Metosulam ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl

Technology Process of Metosulam

There total 7 articles about Metosulam 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:

N-(2,6-dichloro-3-methylphenyl)-5,7-dichloro-1,2,4-triazolo[1,5-a]pyrimidine-2-sulfonamide (134892-32-3) → metosulam (139528-85-1)

Guidance literature:

With sodium; acetic acid; In methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate;

Reference yield:

N-(4-bromo-2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-1,2,4-triazolo<1,5-a>pyrimidine-2-sulfonamide (153837-02-6) → metosulam (139528-85-1)

Guidance literature:

With hydrogen; sodium acetate; palladium on activated charcoal; In water; acetonitrile; for 0.5h; under 2585.7 Torr;

Reference yield:

amino-5-bromo-2-toluene (6933-10-4) → metosulam (139528-85-1)

Guidance literature:

Multi-step reaction with 5 steps

1: 96 percent / acetonitrile / 1 h / Heating

2: 5.2 g / phosphorous oxychloride / 24 h / 90 °C

3: 85 percent / Cl₂ / acetonitrile; H₂O

4: 95 percent / methanol / 0.5 h

5: 3.75 g / sodium acetate hydrate, hydrogen / 10percent Pd/C / acetonitrile; H₂O / 0.5 h / 2585.7 Torr

With hydrogen; sodium acetate; chlorine; trichlorophosphate; palladium on activated charcoal; In methanol; water; acetonitrile;

upstream raw materials:

N-(4-bromo-2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-1,2,4-triazolo<1,5-a>pyrimidine-2-sulfonamide

amino-5-bromo-2-toluene

N-(4-bromo-3-methylphenyl)-5-amino-1,2,4-triazole-3-sulfonamide

N-(4-bromo-3-methylphenyl)-5,7-dichloro-1,2,4-triazolo<1,5-a>pyrimidine-2-sulfonamide

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