1-ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 273202
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(ccc(=O)n1CC)C(=O)O
• Canonical SMILES: CCn1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-2-9-6(10)4-3-5(8-9)7(11)12/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: YPGQZFBTZKRELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD05264678
• PubChem SID: 164329112
• PubChem CID: 2084045

CALCULATED PROPERTIES

• Acid pKa: 2.9941483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.224726
• LogD (pH = 7.4): -3.232102
• Log P: 0.24318054
• Molar Refractivity: 41.8776 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%