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

• ChemBase ID: 42782
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(c(=O)[nH]nc1C1CC1)noc2
• Canonical SMILES: O=c1[nH]nc(c2c1noc2)C1CC1
• InChI: InChI=1S/C8H7N3O2/c12-8-7-5(3-13-11-7)6(9-10-8)4-1-2-4/h3-4H,1-2H2,(H,10,12)
• InChIKey: MIAHTBIMJZUYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152706
• PubChem SID: 162047545
• PubChem CID: 24213751

CALCULATED PROPERTIES

• Acid pKa: 10.132246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3652171
• LogD (pH = 7.4): 0.36451402
• Log P: 0.36522606
• Molar Refractivity: 44.4655 cm^3
• Polarizability: 15.915339 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%