4-bromo-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 294791
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: O=c1c(Br)cc(C)n[nH]1
• Canonical SMILES: Cc1cc(Br)c(=O)[nH]n1
• InChI: InChI=1S/C5H5BrN2O/c1-3-2-4(6)5(9)8-7-3/h2H,1H3,(H,8,9)
• InChIKey: MOHYHLFTBMNVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-bromo-6-methyl-2H-pyridazin-3-one
• Synonyms: 4-Bromo-6-methylpyridazin-3(2H)-one; 4-bromo-6-methyl-3(2H)-pyridazinone; 4-Bromo-6-methyl-2H-pyridazin-3-one

Database IDs

• CAS Number: 954240-46-1
• MDL Number: MFCD09701342
• PubChem SID: 180680322
• PubChem CID: 51358562

CALCULATED PROPERTIES

• Acid pKa: 9.469537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52855474
• LogD (pH = 7.4): 0.52533305
• Log P: 0.528596
• Molar Refractivity: 38.0467 cm^3
• Polarizability: 13.876855 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%