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

• ChemBase ID: 42774
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c12c(c(=O)[nH]nc1c1ccc(cc1)OC)noc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(=O)c2c1con2
• InChI: InChI=1S/C12H9N3O3/c1-17-8-4-2-7(3-5-8)10-9-6-18-15-11(9)12(16)14-13-10/h2-6H,1H3,(H,14,16)
• InChIKey: AVSDLKCPVLCUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152700
• PubChem SID: 162047537
• PubChem CID: 24213746

CALCULATED PROPERTIES

• Acid pKa: 10.111989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3294547
• LogD (pH = 7.4): 1.3287181
• Log P: 1.3294641
• Molar Refractivity: 63.7022 cm^3
• Polarizability: 23.16243 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%