5-bromo-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 40078
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1c(c(cc(=O)[nH]1)Br)c1ccccc1
• Canonical SMILES: Brc1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H7BrN2O/c11-8-6-9(14)12-13-10(8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
• InChIKey: YMKYEOKAMFRYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-bromo-6-phenyl-2H-pyridazin-3-one
• Synonyms: 5-Bromo-6-phenyl-3(2H)-pyridazinone; 5-Bromo-6-phenyl-2H-pyridazin-3-one

Database IDs

• CAS Number: 90766-97-5
• MDL Number: MFCD02083298
• PubChem SID: 162044841
• PubChem CID: 2767911

CALCULATED PROPERTIES

• Acid pKa: 9.259612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1853092
• LogD (pH = 7.4): 2.1801007
• Log P: 2.1853762
• Molar Refractivity: 58.3127 cm^3
• Polarizability: 21.401184 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 237 °C; 234-237°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%