dimethylpyridazine-3,6-diol

• ChemBase ID: 79064
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1nc(c(c(c1O)C)C)O
• Canonical SMILES: Cc1c(O)nnc(c1C)O
• InChI: InChI=1S/C6H8N2O2/c1-3-4(2)6(10)8-7-5(3)9/h1-2H3,(H,7,9)(H,8,10)
• InChIKey: QLFHLLQTPRTMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpyridazine-3,6-diol
• IUPAC Traditional name: dimethylpyridazine-3,6-diol
• Synonyms: 3,6-Dihydroxy-4,5-dimethylpyridazine; 4,5-Dimethylpyridazine-3,6-diol

Database IDs

• CAS Number: 5754-17-6
• MDL Number: MFCD00067744
• PubChem SID: 162043827
• PubChem CID: 242280

CALCULATED PROPERTIES

• Acid pKa: 8.61984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3840979
• LogD (pH = 7.4): 1.35929
• Log P: 1.3844306
• Molar Refractivity: 38.4356 cm^3
• Polarizability: 13.353846 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 0.112

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%