N-[(5,6-dimethoxypyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 32513
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(ncc(c1)/C=N/O)OC)OC
• Canonical SMILES: O/N=C/c1cnc(c(c1)OC)OC
• InChI: InChI=1S/C8H10N2O3/c1-12-7-3-6(5-10-11)4-9-8(7)13-2/h3-5,11H,1-2H3/b10-5+
• InChIKey: XDPKWZVQQZZGSX-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethoxypyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(5,6-dimethoxypyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5,6-dimethoxypyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(5,6-dimethoxypyridin-3-yl)methylidene]hydroxylamine
• Synonyms: 5,6-Dimethoxynicotinaldehyde oxime; 5,6-Dimethoxynicotinaldehyde oxime

Database IDs

• CAS Number: 1138443-93-2
• MDL Number: MFCD11857659
• PubChem SID: 160995820
• PubChem CID: 46736758

CALCULATED PROPERTIES

• Acid pKa: 9.589903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7564688
• LogD (pH = 7.4): 0.7538837
• Log P: 0.75667053
• Molar Refractivity: 47.5467 cm^3
• Polarizability: 17.77503 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H10N2O3

DETAILS

Sigma Aldrich - ADE000522

Other Notes
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