4-chloro-5-hydroxy-2,3-dihydropyridazin-3-one

• ChemBase ID: 288099
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: O=c1c(Cl)c(O)cn[nH]1
• Canonical SMILES: Oc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C4H3ClN2O2/c5-3-2(8)1-6-7-4(3)9/h1H,(H2,7,8,9)
• InChIKey: IGMBVYZMSAQEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydroxy-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-hydroxy-2H-pyridazin-3-one
• Synonyms: 4-Chloro-5-hydroxypyridazin-3(2H)-one

Database IDs

• CAS Number: 64178-58-1
• PubChem SID: 180673630
• PubChem CID: 54703161

CALCULATED PROPERTIES

• Log P: -0.13901143
• Molar Refractivity: 32.7196 cm^3
• Polarizability: 11.7549925 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.62841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38049474
• LogD (pH = 7.4): -1.9166269

PROPERTIES

Product Information

• Purity: 95+%