(E)-N'-hydroxy-2-(2-oxo-1,2-dihydropyridin-1-yl)ethenimidamide

• ChemBase ID: 250626
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1(c(=O)cccc1)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\Cn1ccccc1=O)/N
• InChI: InChI=1S/C7H9N3O2/c8-6(9-12)5-10-4-2-1-3-7(10)11/h1-4,12H,5H2,(H2,8,9)
• InChIKey: UCSPTQJZYRZFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(2-oxo-1,2-dihydropyridin-1-yl)ethenimidamide; (E)-N'-hydroxy-2-(2-oxo-1,2-dihydropyridin-1-yl)ethanimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(2-oxopyridin-1-yl)ethenimidamide; (E)-N'-hydroxy-2-(2-oxopyridin-1-yl)ethanimidamide
• Synonyms: (1E)-N'-hydroxy-2-(2-oxopyridin-1(2H)-yl)ethanimidamide; (E)-N'-hydroxy-2-(2-oxopyridin-1(2H)-yl)acetimidamide

Database IDs

• CAS Number: 871544-57-9
• MDL Number: MFCD07352318
• PubChem SID: 164306536
• PubChem CID: 8024334

CALCULATED PROPERTIES

• Acid pKa: 10.470125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4973675
• LogD (pH = 7.4): -1.0343843
• Log P: -1.0217749
• Molar Refractivity: 44.7926 cm^3
• Polarizability: 16.161306 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.543

Product Information

• Purity: 95%; 98%