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

• ChemBase ID: 250905
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: c1(c(=O)n(ncc1Cl)CCOc1ccccc1)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)CCOc1ccccc1
• InChI: InChI=1S/C12H10Cl2N2O2/c13-10-8-15-16(12(17)11(10)14)6-7-18-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: BMFWQHIIOLHLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07690607
• PubChem SID: 164306815
• PubChem CID: 7131631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6363242
• LogD (pH = 7.4): 2.6363242
• Log P: 2.6363242
• Molar Refractivity: 70.9924 cm^3
• Polarizability: 26.792774 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 203°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%