4,5-dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine

• ChemBase ID: 272784
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c12c([nH]nc1N)nnc(c2C)C
• Canonical SMILES: Cc1nnc2c(c1C)c(N)n[nH]2
• InChI: InChI=1S/C7H9N5/c1-3-4(2)9-11-7-5(3)6(8)10-12-7/h1-2H3,(H3,8,10,11,12)
• InChIKey: RVIXOTSPJLNAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
• IUPAC Traditional name: 4,5-dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine
• Synonyms: 4,5-dimethyl-1H-pyrazolo[3,4-c]pyridazin-3-amine

Database IDs

• MDL Number: MFCD08062988
• PubChem SID: 164328694
• PubChem CID: 6538880

CALCULATED PROPERTIES

• Acid pKa: 14.072052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12394763
• LogD (pH = 7.4): -0.123357125
• Log P: -0.1233495
• Molar Refractivity: 48.3787 cm^3
• Polarizability: 16.869833 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%