5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 237482
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(c(n[nH]c1=O)CC)CC)C(=O)O
• Canonical SMILES: CCc1c(CC)n[nH]c(=O)c1C(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-3-5-6(4-2)10-11-8(12)7(5)9(13)14/h3-4H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: WGJNOUNQHWSSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 5,6-diethyl-3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD22369962
• PubChem SID: 164293392
• PubChem CID: 71755942

CALCULATED PROPERTIES

• Acid pKa: 4.045987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63438386
• LogD (pH = 7.4): -2.3012066
• Log P: 0.83100045
• Molar Refractivity: 50.0967 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%