4-bromo-2-methyl-5-phenylmethanesulfonyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79110
• Molecular Formular: C12H11BrN2O3S
• Molecular Mass: 343.19634
• Monoisotopic Mass: 341.96737522
• SMILES: S(=O)(=O)(c1c(c(=O)n(nc1)C)Br)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c(c1=O)Br)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C12H11BrN2O3S/c1-15-12(16)11(13)10(7-14-15)19(17,18)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: ICJYBAMRYLSLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-5-phenylmethanesulfonyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-bromo-2-methyl-5-phenylmethanesulfonylpyridazin-3-one
• Synonyms: 5-(benzylsulphonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one; 5-(Benylsulfonyl)-4-bromo-2-methyl-3(2H)-pyridazinone; BBMP

Database IDs

• CAS Number: 97120-13-3
• MDL Number: MFCD00828832
• PubChem SID: 162043873
• PubChem CID: 2774700

CALCULATED PROPERTIES

• Acid pKa: 19.655891
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2699088
• LogD (pH = 7.4): 1.2699088
• Log P: 1.2699088
• Molar Refractivity: 76.9866 cm^3
• Polarizability: 29.375477 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL; H2O: <2 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H11BrN2O3S

DETAILS

Sigma Aldrich - B7936

Biochem/physiol Actions
BBMP is a mitochondrial permeability transition pore (PTP) inhibitor. PTP inhibitors and mitochondrial depolarization are potential therapeutics for neurodegenerative diseases.