5-(Benzylsulfonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one

Base Information

• Chemical Name: 5-(Benzylsulfonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one
• CAS No.: 97120-13-3
• Molecular Formula: C12H11 Br N2 O3 S
• Molecular Weight: 343.2
• Hs Code.: 2933998090
• European Community (EC) Number: 635-534-9
• DSSTox Substance ID: DTXSID80379180
• Wikidata: Q82168875
• NCI Thesaurus Code: C44333
• ChEMBL ID: CHEMBL1525723
• Mol file: 97120-13-3.mol

Synonyms:BBMP;97120-13-3;5-(BENZYLSULFONYL)-4-BROMO-2-METHYL-2,3-DIHYDROPYRIDAZIN-3-ONE;5-benzylsulfonyl-4-bromo-2-methylpyridazin-3-one;5-(Benzylsulfonyl)-4-bromo-2-methylpyridazin-3(2H)-one;CHEMBL1525723;SCHEMBL10801910;DTXSID80379180;HMS3262C12;XDA12013;Tox21_500735;MFCD00828832;LP00735;SDCCGSBI-0633751.P001;NCGC00186025-01;NCGC00261420-01;AS-16913;5-(benzylsulphonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one

Chemical Property of 5-(Benzylsulfonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one

Chemical Property:

• Boiling Point: 471.0±55.0 °C(Predicted)
• PKA: -4.63±0.20(Predicted)
• PSA: 77.41000
• Density: 1.60±0.1 g/cm3(Predicted)
• LogP: 2.59750
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 341.96738
• Heavy Atom Count: 19
• Complexity: 528

Purity/Quality:

99% ^*data from raw suppliers

BBMP ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C(=C(C=N1)S(=O)(=O)CC2=CC=CC=C2)Br
• Uses: BBMP is a mitochondrial PTP inhibitor.