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

• ChemBase ID: 249618
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1c(c(=O)cc(n1c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,17,18)
• InChIKey: JDEKUYKSOCTBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68254-10-4
• MDL Number: MFCD00833911
• PubChem SID: 164305528
• PubChem CID: 197225

CALCULATED PROPERTIES

• Acid pKa: 3.235097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9106567
• LogD (pH = 7.4): -0.28414357
• Log P: 3.154917
• Molar Refractivity: 77.8667 cm^3
• Polarizability: 24.805992 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%