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

• ChemBase ID: 248062
• Molecular Formular: C12H9N3O5
• Molecular Mass: 275.21696
• Monoisotopic Mass: 275.0542204
• SMILES: n1(nc(c(=O)cc1C)C(=O)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9N3O5/c1-7-6-10(16)11(12(17)18)13-14(7)8-4-2-3-5-9(8)15(19)20/h2-6H,1H3,(H,17,18)
• InChIKey: JOZVCXWVVHEUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655506
• PubChem SID: 164303972
• PubChem CID: 4962070

CALCULATED PROPERTIES

• Acid pKa: 2.6706345
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.26015916
• LogD (pH = 7.4): -1.0120409
• Log P: 2.4908564
• Molar Refractivity: 80.3866 cm^3
• Polarizability: 24.884022 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%