4,5-dibromo-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 273356
• Molecular Formular: C5H4Br2N2O
• Molecular Mass: 267.90606
• Monoisotopic Mass: 265.86903676
• SMILES: c1(c(=O)n(ncc1Br)C)Br
• Canonical SMILES: Cn1ncc(c(c1=O)Br)Br
• InChI: InChI=1S/C5H4Br2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
• InChIKey: SLVVMPLOQDFREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dibromo-2-methylpyridazin-3-one
• Synonyms: 4,5-dibromo-2-methyl-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00135076
• PubChem SID: 164329266
• PubChem CID: 203012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3216906
• LogD (pH = 7.4): 1.3216906
• Log P: 1.3216906
• Molar Refractivity: 46.0762 cm^3
• Polarizability: 17.001959 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%