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

• ChemBase ID: 267067
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c12c(c(on1)C)c(n[nH]c2=O)C
• Canonical SMILES: Cc1onc2c1c(C)n[nH]c2=O
• InChI: InChI=1S/C7H7N3O2/c1-3-5-4(2)12-10-6(5)7(11)9-8-3/h1-2H3,(H,9,11)
• InChIKey: DINKYECDKUZHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126308
• PubChem SID: 164322977
• PubChem CID: 27538

CALCULATED PROPERTIES

• Acid pKa: 10.197765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21501657
• LogD (pH = 7.4): -0.21562126
• Log P: -0.21500885
• Molar Refractivity: 42.216 cm^3
• Polarizability: 14.730275 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.93

Product Information

• Purity: 95%