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

• ChemBase ID: 258317
• Molecular Formular: C10H5Cl3N2O
• Molecular Mass: 275.5185
• Monoisotopic Mass: 273.94674583
• SMILES: c1(=O)c(c(cnn1c1ccc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C10H5Cl3N2O/c11-6-1-3-7(4-2-6)15-10(16)9(13)8(12)5-14-15/h1-5H
• InChIKey: NSDMHMDFFLRTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00814268
• PubChem SID: 164314227
• PubChem CID: 779402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2542777
• LogD (pH = 7.4): 3.2542777
• Log P: 3.2542777
• Molar Refractivity: 65.0226 cm^3
• Polarizability: 24.338757 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.765

Product Information

• Purity: 95%