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

• ChemBase ID: 257452
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c12c(c(n(c1C)c1ccccc1)C)cn[nH]c2=O
• Canonical SMILES: O=c1[nH]ncc2c1c(C)n(c2C)c1ccccc1
• InChI: InChI=1S/C14H13N3O/c1-9-12-8-15-16-14(18)13(12)10(2)17(9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,18)
• InChIKey: BYHUJWITQRGUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728940
• PubChem SID: 164313362
• PubChem CID: 2742198

CALCULATED PROPERTIES

• Acid pKa: 11.4282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7408967
• LogD (pH = 7.4): 1.7408623
• Log P: 1.7409
• Molar Refractivity: 82.2293 cm^3
• Polarizability: 26.499754 Å^3
• Polar Surface Area: 46.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%