1H,4H-pyrrolo[1,2-b]pyridazin-4-one

• ChemBase ID: 63529
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(=O)c2n(ccc2)[nH]cc1
• Canonical SMILES: O=c1cc[nH]n2c1ccc2
• InChI: InChI=1S/C7H6N2O/c10-7-3-4-8-9-5-1-2-6(7)9/h1-5,8H
• InChIKey: QGWOZLJTLRKDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H-pyrrolo[1,2-b]pyridazin-4-one
• IUPAC Traditional name: 1H-pyrrolo[1,2-b]pyridazin-4-one
• Synonyms: Pyrrolo[1,2-b]pyridazin-4(1H)-one

Database IDs

• CAS Number: 888720-26-1
• MDL Number: MFCD12923493
• PubChem SID: 162029268
• PubChem CID: 57415871

CALCULATED PROPERTIES

• Acid pKa: 12.011987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7346544
• LogD (pH = 7.4): 0.73510414
• Log P: 0.7351141
• Molar Refractivity: 49.6835 cm^3
• Polarizability: 13.784574 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%