6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 64348
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(=O)[nH]nc(c1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-2-4(6(10)11)5(9)8-7-3/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: MHYFUPKDKSSFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 4-Carboxy-2,3-dihydro-6-methyl-3-oxopyridazine; 2,3-Dihydro-6-methyl-3-oxopyridazine-4-carboxylic acid 97%; 6-Methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• CAS Number: 74557-73-6
• MDL Number: MFCD08235213
• PubChem SID: 162030087
• PubChem CID: 24277240

CALCULATED PROPERTIES

• Acid pKa: 3.7009835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5075135
• LogD (pH = 7.4): -4.0149345
• Log P: -0.7096545
• Molar Refractivity: 36.5117 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%; 97%