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

• ChemBase ID: 67901
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: c1(c(cc(=O)[nH]n1)Br)O
• Canonical SMILES: Oc1n[nH]c(=O)cc1Br
• InChI: InChI=1S/C4H3BrN2O2/c5-2-1-3(8)6-7-4(2)9/h1H,(H,6,8)(H,7,9)
• InChIKey: BMASTHFFAMGJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-hydroxy-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-bromo-6-hydroxy-2H-pyridazin-3-one
• Synonyms: 4-Bromo-3-hydroxy-6-pyridazinone

Database IDs

• CAS Number: 15456-86-7
• PubChem SID: 162033636
• PubChem CID: 254942

CALCULATED PROPERTIES

• Acid pKa: 6.098288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33352298
• LogD (pH = 7.4): -0.8875592
• Log P: 0.4311371
• Molar Refractivity: 34.7824 cm^3
• Polarizability: 12.703183 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%