6-methyl-2,3-dihydropyridazin-3-one hydrate

• ChemBase ID: 79048
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: n1c(ccc(=O)[nH]1)C.O
• Canonical SMILES: Cc1ccc(=O)[nH]n1.O
• InChI: InChI=1S/C5H6N2O.H2O/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H2
• InChIKey: DPIVSCHNBCFVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydropyridazin-3-one hydrate
• IUPAC Traditional name: 6-methyl-2H-pyridazin-3-one hydrate
• Synonyms: 6-Methyl-2,3-dihydropyridazin-3-one hydrate

Database IDs

• CAS Number: 7143-82-0
• MDL Number: MFCD00150586
• PubChem SID: 162043811
• PubChem CID: 2774632

CALCULATED PROPERTIES

• Acid pKa: 10.736986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29707015
• LogD (pH = 7.4): -0.297077
• Log P: -0.29689762
• Molar Refractivity: 30.4374 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C

Safety Information

• Storage Warning: Irritant