(E)-N-[(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 231998
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(cc(cc1OC)/C=N/O)OC)OC
• Canonical SMILES: O/N=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C10H13NO4/c1-13-8-4-7(6-11-12)5-9(14-2)10(8)15-3/h4-6,12H,1-3H3/b11-6+
• InChIKey: QVZGKUBQTJBLKI-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3,4,5-Trimethoxy-benzaldehyde oxime

Database IDs

• CAS Number: 39201-89-3
• MDL Number: MFCD00016411
• PubChem SID: 164287908
• PubChem CID: 6875502

CALCULATED PROPERTIES

• Acid pKa: 7.888384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2202488
• LogD (pH = 7.4): 1.1005969
• Log P: 1.2222141
• Molar Refractivity: 55.8533 cm^3
• Polarizability: 21.173027 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%