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

• ChemBase ID: 115454
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(cnn1C(C)(C)C)c(n[nH]c2=O)C
• Canonical SMILES: O=c1[nH]nc(c2c1n(nc2)C(C)(C)C)C
• InChI: InChI=1S/C10H14N4O/c1-6-7-5-11-14(10(2,3)4)8(7)9(15)13-12-6/h5H,1-4H3,(H,13,15)
• InChIKey: BZFQZARONURLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986544
• PubChem SID: 162100078
• PubChem CID: 33677361

CALCULATED PROPERTIES

• Acid pKa: 10.72342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23685262
• LogD (pH = 7.4): 0.23667227
• Log P: 0.23685493
• Molar Refractivity: 68.5828 cm^3
• Polarizability: 20.967482 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.19153

Product Information

• Purity: 95+%