(E)-N-[(5-methoxypyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 32498
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cncc(c1)/C=N/O)OC
• Canonical SMILES: COc1cc(/C=N/O)cnc1
• InChI: InChI=1S/C7H8N2O2/c1-11-7-2-6(4-9-10)3-8-5-7/h2-5,10H,1H3/b9-4+
• InChIKey: IYJMHCDUUDDZBX-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(5-methoxypyridin-3-yl)methylidene]hydroxylamine; N-[(5-methoxypyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(5-methoxypyridin-3-yl)methylidene]hydroxylamine; N-[(5-methoxypyridin-3-yl)methylidene]hydroxylamine
• Synonyms: 5-Methoxynicotinaldehyde oxime; 5-Methoxynicotinaldehyde oxime

Database IDs

• CAS Number: 1087659-31-1
• MDL Number: MFCD11857644
• PubChem SID: 160995805
• PubChem CID: 45361766

CALCULATED PROPERTIES

• Acid pKa: 9.286742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3079846
• LogD (pH = 7.4): 0.31403092
• Log P: 0.31988424
• Molar Refractivity: 40.77 cm^3
• Polarizability: 15.222092 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - ADE000506

Other Notes
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