1-(2-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 249491
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1(nc(c(=O)cc1C)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-6-10(16)11(12(17)18)14-15(7)9-5-3-2-4-8(9)13/h2-6H,1H3,(H,17,18)
• InChIKey: IGJQBQIOIRRZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00833912
• PubChem SID: 164305401
• PubChem CID: 4962426

CALCULATED PROPERTIES

• Acid pKa: 3.245518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92049
• LogD (pH = 7.4): -0.28216594
• Log P: 3.154917
• Molar Refractivity: 77.8667 cm^3
• Polarizability: 24.81592 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%