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

• ChemBase ID: 51630
• Molecular Formular: C10H12FN3O
• Molecular Mass: 209.2201832
• Monoisotopic Mass: 209.09644024
• SMILES: c1(c(nc(cc1)N1CCCC1)F)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H12FN3O/c11-10-8(7-12-15)3-4-9(13-10)14-5-1-2-6-14/h3-4,7,15H,1-2,5-6H2/b12-7+
• InChIKey: JQAZDWJJXUPEHW-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15530301
• PubChem SID: 162056393
• PubChem CID: 46318164

CALCULATED PROPERTIES

• Acid pKa: 9.040102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.122339
• LogD (pH = 7.4): 2.1126933
• Log P: 2.122487
• Molar Refractivity: 57.821 cm^3
• Polarizability: 20.179913 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12FN3O

DETAILS

Sigma Aldrich - ADE000819

Other Notes
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