5,6,7-trimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one

• ChemBase ID: 252833
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c12c(c(n(c1C)C)C)cn[nH]c2=O
• Canonical SMILES: Cn1c(C)c2c(c1C)c(=O)[nH]nc2
• InChI: InChI=1S/C9H11N3O/c1-5-7-4-10-11-9(13)8(7)6(2)12(5)3/h4H,1-3H3,(H,11,13)
• InChIKey: YHMCEAGPNVSJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one
• IUPAC Traditional name: 5,6,7-trimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one
• Synonyms: 5,6,7-trimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one

Database IDs

• CAS Number: 90817-87-1
• MDL Number: MFCD08691171
• PubChem SID: 164308743
• PubChem CID: 13257548

CALCULATED PROPERTIES

• Acid pKa: 11.525455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6925686
• LogD (pH = 7.4): 0.6925429
• Log P: 0.69257176
• Molar Refractivity: 52.1324 cm^3
• Polarizability: 18.014015 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%