(E)-N-[(4-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 231995
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(ccc(c1)/C=N/O)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C10H13NO3/c1-3-14-9-5-4-8(7-11-12)6-10(9)13-2/h4-7,12H,3H2,1-2H3/b11-7+
• InChIKey: IMUTXONCNANTKW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 4-Ethoxy-3-methoxy-benzaldehyde oxime

Database IDs

• CAS Number: 81259-53-2
• MDL Number: MFCD01070631
• PubChem SID: 164287905
• PubChem CID: 6906016

CALCULATED PROPERTIES

• Acid pKa: 8.328295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7357141
• LogD (pH = 7.4): 1.6884388
• Log P: 1.7366934
• Molar Refractivity: 54.1387 cm^3
• Polarizability: 20.463402 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%