4-(naphthalen-2-yl)-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 42778
• Molecular Formular: C15H9N3O2
• Molecular Mass: 263.25086
• Monoisotopic Mass: 263.06947654
• SMILES: c12c(c(=O)[nH]nc1c1cc3c(cc1)cccc3)noc2
• Canonical SMILES: O=c1[nH]nc(c2c1noc2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H9N3O2/c19-15-14-12(8-20-18-14)13(16-17-15)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,17,19)
• InChIKey: QVBLSGJBQAJWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 4-(naphthalen-2-yl)-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
• Synonyms: 4-(2-Naphthyl)isoxazolo[3,4-d]pyridazin-7(6H)-one

Database IDs

• MDL Number: MFCD09152703
• PubChem SID: 162047541
• PubChem CID: 24213748

CALCULATED PROPERTIES

• Acid pKa: 10.111678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4766028
• LogD (pH = 7.4): 2.4758656
• Log P: 2.476612
• Molar Refractivity: 73.6892 cm^3
• Polarizability: 28.062086 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262 °C; 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%