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

• ChemBase ID: 279384
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1n(c(cc(=O)c1C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-5-10(16)11(12(17)18)14-15(7)9-4-2-3-8(13)6-9/h2-6H,1H3,(H,17,18)
• InChIKey: AUNXJUKTLFEODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11544250
• PubChem SID: 164335294
• PubChem CID: 13084157

CALCULATED PROPERTIES

• Acid pKa: 3.2370794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.912527
• LogD (pH = 7.4): -0.2837702
• Log P: 3.154917
• Molar Refractivity: 77.8667 cm^3
• Polarizability: 24.807465 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.914

Product Information

• Purity: 95%