(E)-N-[(2,5,6-trimethoxypyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 102020
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1(c(nc(c(c1)OC)OC)OC)/C=N/O
• Canonical SMILES: O/N=C/c1cc(OC)c(nc1OC)OC
• InChI: InChI=1S/C9H12N2O4/c1-13-7-4-6(5-10-12)8(14-2)11-9(7)15-3/h4-5,12H,1-3H3/b10-5+
• InChIKey: CNEKLFYQSNZQJD-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,5,6-trimethoxypyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,5,6-trimethoxypyridin-3-yl)methylidene]hydroxylamine
• Synonyms: (E)-2,5,6-Trimethoxynicotinaldehyde oxime

Database IDs

• PubChem SID: 162105650
• PubChem CID: 71300144

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.1932055
• LogD (pH = 7.4): 1.1756067
• Log P: 1.1934568
• Molar Refractivity: 54.3234 cm^3
• Polarizability: 20.333223 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.775311
• H Acceptors: 6

PROPERTIES

Product Information

• Purity: 97%