4-amino-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 30128
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(=O)[nH]nc(cc1N)C
• Canonical SMILES: Cc1cc(N)c(=O)[nH]n1
• InChI: InChI=1S/C5H7N3O/c1-3-2-4(6)5(9)8-7-3/h2H,1H3,(H2,6,7)(H,8,9)
• InChIKey: CHXJEGAWOLOLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-methyl-2H-pyridazin-3-one
• Synonyms: 4-Amino-6-methyl-2H-pyridazin-3-one

Database IDs

• CAS Number: 13925-21-8
• MDL Number: MFCD00183934
• PubChem SID: 160993435
• PubChem CID: 853445

CALCULATED PROPERTIES

• Acid pKa: 10.503894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1877261
• LogD (pH = 7.4): -1.1813049
• Log P: -1.1809028
• Molar Refractivity: 34.0623 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false