6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 266643
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1c(C(=O)N)ccc(=O)[nH]1
• Canonical SMILES: NC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C5H5N3O2/c6-5(10)3-1-2-4(9)8-7-3/h1-2H,(H2,6,10)(H,8,9)
• InChIKey: XBQRGTPJNIKNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: 6-oxo-1,6-dihydropyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD11643204
• PubChem SID: 164322553
• PubChem CID: 5245628

CALCULATED PROPERTIES

• Acid pKa: 9.698135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1442705
• LogD (pH = 7.4): -1.1461774
• Log P: -1.1442461
• Molar Refractivity: 34.0545 cm^3
• Polarizability: 12.241352 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 328°C
• Hydrophobicity(logP): -2.451

Product Information

• Purity: 95%