ethyl 4-oxo-1H,4H-pyrrolo[1,2-b]pyridazine-3-carboxylate

• ChemBase ID: 63530
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: [nH]1cc(C(=O)OCC)c(=O)c2n1ccc2
• Canonical SMILES: CCOC(=O)c1c[nH]n2c(c1=O)ccc2
• InChI: InChI=1S/C10H10N2O3/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13/h3-6,11H,2H2,1H3
• InChIKey: QYBQPBAYKVUDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1H,4H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
• Synonyms: Ethyl 4-oxo-1,4-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate

Database IDs

• CAS Number: 156335-37-4
• MDL Number: MFCD13195447
• PubChem SID: 162029269
• PubChem CID: 10104421

CALCULATED PROPERTIES

• Acid pKa: 6.5586977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0242765
• LogD (pH = 7.4): 0.30900574
• Log P: 1.0583925
• Molar Refractivity: 65.2755 cm^3
• Polarizability: 20.122513 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%