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

• ChemBase ID: 247937
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(n[nH]c(cc1=O)C)C(=O)O
• Canonical SMILES: Cc1cc(=O)c(n[nH]1)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-2-4(9)5(6(10)11)8-7-3/h2H,1H3,(H,7,9)(H,10,11)
• InChIKey: RGNVUHJJYMULLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20647474
• PubChem SID: 164303847
• PubChem CID: 20526783

CALCULATED PROPERTIES

• Acid pKa: 3.2677608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8652147
• LogD (pH = 7.4): -2.924787
• Log P: 0.3289534
• Molar Refractivity: 48.3876 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%