(E)-N-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}hydroxylamine

• ChemBase ID: 250935
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(OCc2ccccc2)c(ccc(c1)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OCc1ccccc1)OC
• InChI: InChI=1S/C15H15NO3/c1-18-14-8-7-13(10-16-17)9-15(14)19-11-12-5-3-2-4-6-12/h2-10,17H,11H2,1H3/b16-10+
• InChIKey: JQROGBWOMGLWJX-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}hydroxylamine
• Synonyms: 3-(benzyloxy)-4-methoxybenzaldehyde oxime

Database IDs

• CAS Number: 55667-17-9
• MDL Number: MFCD03412407
• PubChem SID: 164306845
• PubChem CID: 9690698

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.270328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.103226
• LogD (pH = 7.4): 3.049625
• Log P: 3.1043584
• Molar Refractivity: 74.0027 cm^3
• Polarizability: 28.199667 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%