5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxamide

• ChemBase ID: 256626
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c(c(n[nH]c1=O)C)C)C(=O)N
• Canonical SMILES: NC(=O)c1c(=O)[nH]nc(c1C)C
• InChI: InChI=1S/C7H9N3O2/c1-3-4(2)9-10-7(12)5(3)6(8)11/h1-2H3,(H2,8,11)(H,10,12)
• InChIKey: GQLSAEJRIMHPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-3-oxo-2H-pyridazine-4-carboxamide
• Synonyms: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxamide

Database IDs

• MDL Number: MFCD10686941
• PubChem SID: 164312536
• PubChem CID: 28819682

CALCULATED PROPERTIES

• Acid pKa: 10.225473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1210543
• LogD (pH = 7.4): -1.1216213
• Log P: -1.1210467
• Molar Refractivity: 42.691 cm^3
• Polarizability: 15.874606 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.253

Product Information

• Purity: 95%