6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60075
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1[nH]c(=O)ccc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-6H,(H,13,14)
• InChIKey: HALBJPGFCUGLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one; 6-(4-chlorophenyl)-2H-pyridazin-3-one
• Synonyms: 6-(4-Chlorophenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD02676708
• PubChem SID: 162025816
• PubChem CID: 689085

CALCULATED PROPERTIES

• Acid pKa: 10.345385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9639217
• LogD (pH = 7.4): 1.9634912
• Log P: 1.9639273
• Molar Refractivity: 55.5082 cm^3
• Polarizability: 20.529705 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false