4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 85575
• Molecular Formular: C6H6Cl2N2O3
• Molecular Mass: 225.02944
• Monoisotopic Mass: 223.97554742
• SMILES: n1c(c(c(c(=O)n1CCO)Cl)Cl)O
• Canonical SMILES: OCCn1nc(O)c(c(c1=O)Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2O3/c7-3-4(8)6(13)10(1-2-11)9-5(3)12/h11H,1-2H2,(H,9,12)
• InChIKey: LFTPJTJUIIVSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)pyridazin-3-one
• Synonyms: 4,5-dichloro-6-hydroxy-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00102550
• PubChem SID: 162072691
• PubChem CID: 2795453

CALCULATED PROPERTIES

• Acid pKa: 4.386167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.683572
• LogD (pH = 7.4): -2.4378388
• Log P: 0.46078888
• Molar Refractivity: 47.9447 cm^3
• Polarizability: 17.874308 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true