3-methyl-4-phenyl-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 267968
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c12c(noc2C)c(=O)[nH]nc1c1ccccc1
• Canonical SMILES: Cc1onc2c1c(n[nH]c2=O)c1ccccc1
• InChI: InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)
• InChIKey: YUQZAUWIHXYWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenyl-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
• Synonyms: 3-methyl-4-phenyl-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD00828947
• PubChem SID: 164323878
• PubChem CID: 28482

CALCULATED PROPERTIES

• Acid pKa: 10.173295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6866885
• LogD (pH = 7.4): 1.6860487
• Log P: 1.6866966
• Molar Refractivity: 62.3887 cm^3
• Polarizability: 22.36928 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.669

Product Information

• Purity: 95%