5-methylpyridazin-3-ol

• ChemBase ID: 802496
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1nc(cc(c1)C)O
• Canonical SMILES: Cc1cnnc(c1)O
• 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-methylpyridazin-3-ol
• IUPAC Traditional name: 5-methylpyridazin-3-ol
• Synonyms: 3-HYDROXY-5-METHYLPYRIDAZINE

Database IDs

• CAS Number: 54709-94-3

CALCULATED PROPERTIES

• Acid pKa: 8.278123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5792108
• LogD (pH = 7.4): 0.5269062
• Log P: 0.58011705
• Molar Refractivity: 31.1 cm^3
• Polarizability: 10.937372 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%