dichloropyridazine-3,6-diol

• ChemBase ID: 91307
• Molecular Formular: C4H2Cl2N2O2
• Molecular Mass: 180.97688
• Monoisotopic Mass: 179.94933267
• SMILES: n1nc(c(c(c1O)Cl)Cl)O
• Canonical SMILES: Clc1c(O)nnc(c1Cl)O
• InChI: InChI=1S/C4H2Cl2N2O2/c5-1-2(6)4(10)8-7-3(1)9/h(H,7,9)(H,8,10)
• InChIKey: VNYHXKVIOVXVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloropyridazine-3,6-diol
• IUPAC Traditional name: dichloropyridazine-3,6-diol
• Synonyms: 4,5-Dichloropyridazine-3,6-diol

Database IDs

• CAS Number: 6641-32-3
• MDL Number: MFCD00834958
• PubChem SID: 162078011
• PubChem CID: 241446

CALCULATED PROPERTIES

• Acid pKa: 6.185758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4853767
• LogD (pH = 7.4): 0.33252236
• Log P: 1.5656772
• Molar Refractivity: 37.9628 cm^3
• Polarizability: 13.943125 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295°C