N-[(2-chloro-5-methylpyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 50574
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(cnc(c(c1)/C=N/O)Cl)C
• Canonical SMILES: Cc1cc(/C=N/O)c(nc1)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-5-2-6(4-10-11)7(8)9-3-5/h2-4,11H,1H3/b10-4+
• InChIKey: MGXHHVLUUMAQPZ-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-5-methylpyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(2-chloro-5-methylpyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-chloro-5-methylpyridin-3-yl)methylidene]hydroxylamine; (E)-N-[(2-chloro-5-methylpyridin-3-yl)methylidene]hydroxylamine
• Synonyms: (E)-2-Chloro-5-methylnicotinaldehyde oxime; (E)-2-Chloro-5-methylnicotinaldehyde oxime

Database IDs

• CAS Number: 1203500-13-3
• MDL Number: MFCD13563057
• PubChem SID: 162055337
• PubChem CID: 46318118

CALCULATED PROPERTIES

• Acid pKa: 8.403961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8146366
• LogD (pH = 7.4): 1.7743435
• Log P: 1.8151988
• Molar Refractivity: 45.2141 cm^3
• Polarizability: 16.420355 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7ClN2O

DETAILS

Sigma Aldrich - ADE000762

Other Notes
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