N-{[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine

• ChemBase ID: 51566
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1c(nc(c(c1)/C=N/O)OC)N1CCCC1
• Canonical SMILES: O/N=C/c1ccc(nc1OC)N1CCCC1
• InChI: InChI=1S/C11H15N3O2/c1-16-11-9(8-12-15)4-5-10(13-11)14-6-2-3-7-14/h4-5,8,15H,2-3,6-7H2,1H3/b12-8+
• InChIKey: YOFHZOABMZTSGZ-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]methylidene}hydroxylamine
• Synonyms: (E)-2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde oxime; (E)-2-Methoxy-6-(pyrrolidin-1-yl)nicotinaldehyde oxime

Database IDs

• MDL Number: MFCD15530264
• PubChem SID: 162056329
• PubChem CID: 46318081

CALCULATED PROPERTIES

• Acid pKa: 10.022615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0162067
• LogD (pH = 7.4): 2.0215187
• Log P: 2.0226407
• Molar Refractivity: 63.3666 cm^3
• Polarizability: 22.9964 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15N3O2

DETAILS

Sigma Aldrich - ADE000106

Other Notes
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