3,6-dichloropyridazin-4-ol dihydrate

• ChemBase ID: 293136
• Molecular Formular: C4H6Cl2N2O3
• Molecular Mass: 201.00804
• Monoisotopic Mass: 199.97554742
• SMILES: Oc1cc(Cl)nnc1Cl.O.O
• Canonical SMILES: Clc1nnc(c(c1)O)Cl.O.O
• InChI: InChI=1S/C4H2Cl2N2O.2H2O/c5-3-1-2(9)4(6)8-7-3;;/h1H,(H,7,9);2*1H2
• InChIKey: WVMYADUEIGDCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridazin-4-ol dihydrate
• IUPAC Traditional name: 3,6-dichloropyridazin-4-ol dihydrate
• Synonyms: 3,6-Dichloropyridazin-4-ol dihydrate

Database IDs

• PubChem SID: 180678667
• PubChem CID: 71464029

CALCULATED PROPERTIES

• Acid pKa: 7.1846375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1120278
• LogD (pH = 7.4): 0.7167986
• Log P: 1.1206819
• Molar Refractivity: 37.4775 cm^3
• Polarizability: 13.280001 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%