5-[(1E)-1-(hydroxyimino)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 262878
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(cc(c[nH]c1=O)C(=O)O)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1cc(c[nH]c1=O)C(=O)O)\C
• InChI: InChI=1S/C8H8N2O4/c1-4(10-14)6-2-5(8(12)13)3-9-7(6)11/h2-3,14H,1H3,(H,9,11)(H,12,13)/b10-4+
• InChIKey: KFURRWDJWCFZDN-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-1-(hydroxyimino)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(1E)-1-(hydroxyimino)ethyl]-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-[(1E)-1-(hydroxyimino)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11505643
• PubChem SID: 164318788
• PubChem CID: 43810989

CALCULATED PROPERTIES

• Acid pKa: 3.3354962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7723749
• LogD (pH = 7.4): -4.0580792
• Log P: -0.6217358
• Molar Refractivity: 47.4916 cm^3
• Polarizability: 17.552013 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 0.039

Product Information

• Purity: 95%