2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase ID: 259527
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: c1(=O)c(c(cnn1CC(=O)N)Cl)Cl
• Canonical SMILES: NC(=O)Cn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C6H5Cl2N3O2/c7-3-1-10-11(2-4(9)12)6(13)5(3)8/h1H,2H2,(H2,9,12)
• InChIKey: WJJCNHSYUQXEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC Traditional name: 2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
• Synonyms: 2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD07239020
• PubChem SID: 164315437
• PubChem CID: 2585140

CALCULATED PROPERTIES

• Acid pKa: 13.841115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33668467
• LogD (pH = 7.4): -0.33668453
• Log P: -0.33668467
• Molar Refractivity: 48.347 cm^3
• Polarizability: 17.95759 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): -1.804

Product Information

• Purity: 95%