5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 271701
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1[nH]c(=O)cc(c1C)C
• Canonical SMILES: Cc1cc(=O)[nH]nc1C
• InChI: InChI=1S/C6H8N2O/c1-4-3-6(9)8-7-5(4)2/h3H,1-2H3,(H,8,9)
• InChIKey: AWPAHXPYSVABCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5,6-dimethyl-2H-pyridazin-3-one
• Synonyms: 5,6-dimethylpyridazin-3(2H)-one; 5,6-dimethyl-3(2H)-pyridazinone

Database IDs

• MDL Number: MFCD20502909; MFCD16871377
• PubChem SID: 164327611
• PubChem CID: 50987709

CALCULATED PROPERTIES

• Acid pKa: 11.019611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09865108
• LogD (pH = 7.4): 0.0985605
• Log P: 0.09865287
• Molar Refractivity: 34.7945 cm^3
• Polarizability: 12.760006 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%