1-(3-chloro-4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 256526
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1n(c(=O)ccc1C(=O)O)c1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H9ClN2O3/c1-7-2-3-8(6-9(7)13)15-11(16)5-4-10(14-15)12(17)18/h2-6H,1H3,(H,17,18)
• InChIKey: YKLNHJGVODXAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049348
• PubChem SID: 164312436
• PubChem CID: 16776897

CALCULATED PROPERTIES

• Acid pKa: 2.5884202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15652455
• LogD (pH = 7.4): -0.8455681
• Log P: 2.661797
• Molar Refractivity: 66.7526 cm^3
• Polarizability: 24.725128 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%