1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazin-5-one

• ChemBase ID: 237364
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c12c(n(nc1C)C)OCC(=O)N2
• Canonical SMILES: O=C1COc2c(N1)c(C)nn2C
• InChI: InChI=1S/C7H9N3O2/c1-4-6-7(10(2)9-4)12-3-5(11)8-6/h3H2,1-2H3,(H,8,11)
• InChIKey: PNHVBKAJAACYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazin-5-one
• IUPAC Traditional name: 1,3-dimethyl-4H,6H-pyrazolo[3,4-b][1,4]oxazin-5-one
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazin-5-one

Database IDs

• MDL Number: MFCD22369939
• PubChem SID: 164293274
• PubChem CID: 71755916

CALCULATED PROPERTIES

• Acid pKa: 10.281231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5971643
• LogD (pH = 7.4): -0.5974106
• Log P: -0.5968648
• Molar Refractivity: 53.5733 cm^3
• Polarizability: 15.5873785 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.438

Product Information

• Purity: 95%