(Z)-N-{1-[4-(benzyloxy)-3-methoxyphenyl]ethylidene}hydroxylamine

• ChemBase ID: 259762
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(cc(c(OCc2ccccc2)cc1)OC)/C(=N\O)/C
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC)OCc1ccccc1)/C
• InChI: InChI=1S/C16H17NO3/c1-12(17-18)14-8-9-15(16(10-14)19-2)20-11-13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3/b17-12-
• InChIKey: DPQDPRNUDZTVRI-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{1-[4-(benzyloxy)-3-methoxyphenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{1-[4-(benzyloxy)-3-methoxyphenyl]ethylidene}hydroxylamine
• Synonyms: (Z)-N-{1-[4-(benzyloxy)-3-methoxyphenyl]ethylidene}hydroxylamine

Database IDs

• MDL Number: MFCD12197027
• PubChem SID: 164315672
• PubChem CID: 28372949

CALCULATED PROPERTIES

• Acid pKa: 8.467851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9488113
• LogD (pH = 7.4): 2.9140127
• Log P: 2.9495037
• Molar Refractivity: 77.8215 cm^3
• Polarizability: 30.041088 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%