N-[(5-bromo-3-methoxypyridin-2-yl)methylidene]hydroxylamine

• ChemBase ID: 32501
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(cnc(c(c1)OC)/C=N/O)Br
• Canonical SMILES: O/N=C/c1ncc(cc1OC)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7-2-5(8)3-9-6(7)4-10-11/h2-4,11H,1H3/b10-4+
• InChIKey: BMQGIVOUQGZCMY-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-3-methoxypyridin-2-yl)methylidene]hydroxylamine; (E)-N-[(5-bromo-3-methoxypyridin-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5-bromo-3-methoxypyridin-2-yl)methylidene]hydroxylamine; (E)-N-[(5-bromo-3-methoxypyridin-2-yl)methylidene]hydroxylamine
• Synonyms: 5-Bromo-3-methoxypicolinaldehyde oxime; 5-Bromo-3-methoxypicolinaldehyde oxime

Database IDs

• CAS Number: 1087659-33-3
• MDL Number: MFCD11857647
• PubChem SID: 160995808
• PubChem CID: 45361768

CALCULATED PROPERTIES

• Acid pKa: 7.289441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7538347
• LogD (pH = 7.4): 1.4033605
• Log P: 1.76318
• Molar Refractivity: 48.0076 cm^3
• Polarizability: 18.19658 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): C7H7BrN2O2

DETAILS

Sigma Aldrich - ADE000509

Other Notes
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Legal Information
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