6-methyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 241636
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c12c(=O)n(ncc1cn[nH]2)C
• Canonical SMILES: Cn1ncc2c(c1=O)[nH]nc2
• InChI: InChI=1S/C6H6N4O/c1-10-6(11)5-4(3-8-10)2-7-9-5/h2-3H,1H3,(H,7,9)
• InChIKey: OZBRGXVUBRMPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 6-methyl-1H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 6-methyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD16619851
• PubChem SID: 164297546
• PubChem CID: 71756825

CALCULATED PROPERTIES

• Acid pKa: 7.649372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56524277
• LogD (pH = 7.4): -0.7503131
• Log P: -0.5622499
• Molar Refractivity: 40.6391 cm^3
• Polarizability: 13.741671 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -0.719

Product Information

• Purity: 95%