4-bromo-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 286737
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: O=c1[nH][nH]c(=O)cc1Br
• Canonical SMILES: O=c1[nH][nH]c(=O)c(c1)Br
• 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: 4-bromo-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-bromo-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-Bromo-3-hydroxy-6-pyridazinone

Database IDs

• CAS Number: 15456-86-7
• MDL Number: MFCD12923098
• PubChem SID: 180672268
• PubChem CID: 254942

CALCULATED PROPERTIES

• Acid pKa: 6.705544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.41163793
• LogD (pH = 7.4): -0.96854
• Log P: -0.388467
• Molar Refractivity: 34.2607 cm^3
• Polarizability: 12.739204 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%