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

• ChemBase ID: 143657
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: Cn1c(=O)ccc(n1)Br
• Canonical SMILES: Cn1nc(Br)ccc1=O
• InChI: InChI=1S/C5H5BrN2O/c1-8-5(9)3-2-4(6)7-8/h2-3H,1H3
• InChIKey: KDZJDTWUSLHWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1123169-25-4
• MDL Number: MFCD12198437
• PubChem SID: 162237874
• PubChem CID: 14118999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51270205
• LogD (pH = 7.4): 0.51270205
• Log P: 0.51270205
• Molar Refractivity: 38.2404 cm^3
• Polarizability: 13.8846245 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H5BrN2O

DETAILS

Sigma Aldrich - CBR00173

Other Notes
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Legal Information
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