3-oxo-2,3-dihydropyridazine-4-carboxamide

• ChemBase ID: 292269
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: NC(=O)c1ccn[nH]c1=O
• Canonical SMILES: NC(=O)c1ccn[nH]c1=O
• InChI: InChI=1S/C5H5N3O2/c6-4(9)3-1-2-7-8-5(3)10/h1-2H,(H2,6,9)(H,8,10)
• InChIKey: ZHCAZQRACAKDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydropyridazine-4-carboxamide
• IUPAC Traditional name: 3-oxo-2H-pyridazine-4-carboxamide
• Synonyms: 3-Oxo-2,3-dihydropyridazine-4-carboxamide

Database IDs

• CAS Number: 2125-92-0
• PubChem SID: 180677800
• PubChem CID: 3014076

CALCULATED PROPERTIES

• Acid pKa: 9.691361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7726971
• LogD (pH = 7.4): -1.7746338
• Log P: -1.7726723
• Molar Refractivity: 33.8574 cm^3
• Polarizability: 12.241352 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%