(E)-N-{[2-bromo-5-ethoxy-4-(propan-2-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 37188
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: c1(c(cc(c(c1)Br)/C=N/O)OCC)OC(C)C
• Canonical SMILES: CCOc1cc(/C=N/O)c(cc1OC(C)C)Br
• InChI: InChI=1S/C12H16BrNO3/c1-4-16-11-5-9(7-14-15)10(13)6-12(11)17-8(2)3/h5-8,15H,4H2,1-3H3/b14-7+
• InChIKey: AKQFQYFSADETBO-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-bromo-5-ethoxy-4-(propan-2-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-bromo-5-ethoxy-4-isopropoxyphenyl)methylidene]hydroxylamine
• Synonyms: 2-Bromo-5-ethoxy-4-isopropoxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD02055219
• PubChem SID: 161000495
• PubChem CID: 9564745

CALCULATED PROPERTIES

• Acid pKa: 8.139694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2777646
• LogD (pH = 7.4): 3.2065067
• Log P: 3.2788289
• Molar Refractivity: 70.9289 cm^3
• Polarizability: 26.982027 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false