(E)-N-{[3,4-bis(benzyloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 231901
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: c1(c(OCc2ccccc2)ccc(c1)/C=N/O)OCc1ccccc1
• Canonical SMILES: O/N=C/c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H19NO3/c23-22-14-19-11-12-20(24-15-17-7-3-1-4-8-17)21(13-19)25-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2/b22-14+
• InChIKey: BTTPSAYYBOVDKX-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3,4-bis(benzyloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3,4-bis(benzyloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 3,4-Bis-benzyloxy-benzaldehyde oxime

Database IDs

• CAS Number: 31123-05-4
• MDL Number: MFCD02702748
• PubChem SID: 164287811
• PubChem CID: 6899682

CALCULATED PROPERTIES

• Acid pKa: 8.190835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8275323
• LogD (pH = 7.4): 4.7638936
• Log P: 4.8288317
• Molar Refractivity: 98.6153 cm^3
• Polarizability: 37.803753 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.001

Product Information

• Purity: 95%