4,5-dichloro-2-[2-(4-chlorophenoxy)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 251823
• Molecular Formular: C12H9Cl3N2O2
• Molecular Mass: 319.57106
• Monoisotopic Mass: 317.97296058
• SMILES: c1(c(=O)n(ncc1Cl)CCOc1ccc(Cl)cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H9Cl3N2O2/c13-8-1-3-9(4-2-8)19-6-5-17-12(18)11(15)10(14)7-16-17/h1-4,7H,5-6H2
• InChIKey: CJRGJMNLFFPNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[2-(4-chlorophenoxy)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[2-(4-chlorophenoxy)ethyl]pyridazin-3-one
• Synonyms: 4,5-dichloro-2-[2-(4-chlorophenoxy)ethyl]pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD07838432
• PubChem SID: 164307733
• PubChem CID: 7131915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2403688
• LogD (pH = 7.4): 3.2403688
• Log P: 3.2403688
• Molar Refractivity: 75.7972 cm^3
• Polarizability: 28.72947 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%