pyridazine-4-carboxamide

• ChemBase ID: 796502
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: n1ncc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccnnc1
• InChI: InChI=1S/C5H5N3O/c6-5(9)4-1-2-7-8-3-4/h1-3H,(H2,6,9)
• InChIKey: GEBGCSXVYUDDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-4-carboxamide
• IUPAC Traditional name: 4-pyridazinecarboxamide
• Synonyms: Pyridazine-4-carboxaMide

Database IDs

• CAS Number: 88511-47-1

CALCULATED PROPERTIES

• Acid pKa: 12.615165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3735641
• LogD (pH = 7.4): -1.373554
• Log P: -1.3735563
• Molar Refractivity: 32.8428 cm^3
• Polarizability: 11.440398 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%