(Z)-N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine

• ChemBase ID: 51618
• Molecular Formular: C13H11BrN2O2
• Molecular Mass: 307.14264
• Monoisotopic Mass: 306.0003896
• SMILES: c1c(nc(c(c1)OCc1ccccc1)Br)/C=N\O
• Canonical SMILES: O/N=C\c1ccc(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H11BrN2O2/c14-13-12(7-6-11(16-13)8-15-17)18-9-10-4-2-1-3-5-10/h1-8,17H,9H2/b15-8-
• InChIKey: PBYXJLWMHLTXTB-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{[5-(benzyloxy)-6-bromopyridin-2-yl]methylidene}hydroxylamine
• Synonyms: (Z)-5-(Benzyloxy)-6-bromopicolinaldehyde oxime

Database IDs

• CAS Number: 1228670-37-8
• MDL Number: MFCD15530290
• PubChem SID: 162056381
• PubChem CID: 46318154

CALCULATED PROPERTIES

• Acid pKa: 8.243163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6923902
• LogD (pH = 7.4): 3.635201
• Log P: 3.693175
• Molar Refractivity: 73.4624 cm^3
• Polarizability: 27.647821 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%