1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 284641
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: N1=C(C(=O)N)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N
• InChI: InChI=1S/C6H9N3O2/c1-9-5(10)3-2-4(8-9)6(7)11/h2-3H2,1H3,(H2,7,11)
• InChIKey: LXFKHPXXAPOYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD00868647
• PubChem SID: 180670172
• PubChem CID: 9302

CALCULATED PROPERTIES

• Acid pKa: 15.322956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0459721
• LogD (pH = 7.4): -1.045972
• Log P: -1.045972
• Molar Refractivity: 37.8812 cm^3
• Polarizability: 14.307311 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.734

Product Information

• Purity: 95%