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

• ChemBase ID: 58387
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1cc(=O)n(nc1O)C
• Canonical SMILES: Cn1nc(O)ccc1=O
• InChI: InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)
• InChIKey: UAECOHJYXUJDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-hydroxy-2-methylpyridazin-3-one
• Synonyms: 6-Hydroxy-2-methylpyridazin-3(2H)-one; 6-hydroxy-2-methyl-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 5436-01-1
• MDL Number: MFCD00176268
• PubChem SID: 162063150
• PubChem CID: 95157

CALCULATED PROPERTIES

• Acid pKa: 6.815376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19119108
• LogD (pH = 7.4): -0.8552656
• Log P: -0.1706804
• Molar Refractivity: 32.0698 cm^3
• Polarizability: 11.438342 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false