4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid

• ChemBase ID: 250159
• Molecular Formular: C11H6Cl2N2O3
• Molecular Mass: 285.08294
• Monoisotopic Mass: 283.97554742
• SMILES: c1(=O)c(c(cnn1c1ccc(C(=O)O)cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
• InChIKey: PAXANYFYBRBZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
• Synonyms: 4-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)benzoic acid

Database IDs

• CAS Number: 1147-64-4
• MDL Number: MFCD01918613
• PubChem SID: 164306069
• PubChem CID: 720228

CALCULATED PROPERTIES

• Acid pKa: 3.9815829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7806443
• LogD (pH = 7.4): -0.86172223
• Log P: 2.307816
• Molar Refractivity: 67.474 cm^3
• Polarizability: 24.854586 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%