6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 250524
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(c(=O)cc(n1c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2ccccc2)c(cc1=O)C
• InChI: InChI=1S/C12H10N2O3/c1-8-7-10(15)11(12(16)17)13-14(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
• InChIKey: IYLQQYCKWAAZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylic acid
• Synonyms: 6-methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 68254-08-0
• MDL Number: MFCD01566978
• PubChem SID: 164306434
• PubChem CID: 2784470

CALCULATED PROPERTIES

• Acid pKa: 3.4987895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55803216
• LogD (pH = 7.4): -0.8248749
• Log P: 2.5508723
• Molar Refractivity: 73.0619 cm^3
• Polarizability: 22.88102 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%