5-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 65137
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(=O)[nH]ncc(c1)C
• Canonical SMILES: Cc1cc(=O)[nH]nc1
• InChI: InChI=1S/C5H6N2O/c1-4-2-5(8)7-6-3-4/h2-3H,1H3,(H,7,8)
• InChIKey: MMDFKVYPOQFQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-methyl-2H-pyridazin-3-one
• Synonyms: 5-Methyl-2H-pyridazin-3-one; 5-Methylpyridazin-3(2H)-one

Database IDs

• CAS Number: 54709-94-3
• MDL Number: MFCD09743644
• PubChem SID: 162030876
• PubChem CID: 327041

CALCULATED PROPERTIES

• Acid pKa: 10.768235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1574251
• LogD (pH = 7.4): -0.157587
• Log P: -0.15742223
• Molar Refractivity: 30.318 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%; 99%