4,5-dichloro-2-(hydroxymethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 84644
• Molecular Formular: C5H4Cl2N2O2
• Molecular Mass: 195.00346
• Monoisotopic Mass: 193.96498274
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)CO
• Canonical SMILES: OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O2/c6-3-1-8-9(2-10)5(11)4(3)7/h1,10H,2H2
• InChIKey: IUNZCCKUTRMPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51355-97-6
• MDL Number: MFCD00238929
• PubChem SID: 162071760
• PubChem CID: 596442

CALCULATED PROPERTIES

• Acid pKa: 13.467167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41227356
• LogD (pH = 7.4): 0.4122732
• Log P: 0.4122736
• Molar Refractivity: 41.542 cm^3
• Polarizability: 15.513267 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%