2-{[(E)-[(4-methoxyphenyl)methylidene]amino]oxy}acetic acid

• ChemBase ID: 28414
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(CO/N=C/c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)/C=N/OCC(=O)O
• InChI: InChI=1S/C10H11NO4/c1-14-9-4-2-8(3-5-9)6-11-15-7-10(12)13/h2-6H,7H2,1H3,(H,12,13)/b11-6+
• InChIKey: SHNNDTPBBAXFPC-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-[(4-methoxyphenyl)methylidene]amino]oxy}acetic acid
• IUPAC Traditional name: {[(E)-[(4-methoxyphenyl)methylidene]amino]oxy}acetic acid
• Synonyms: ({[(1E)-(4-methoxyphenyl)methylene]amino}oxy)acetic acid; ({[(1E)-(4-Methoxyphenyl)methylene]-amino}oxy)acetic acid

Database IDs

• MDL Number: MFCD02600672
• PubChem SID: 160991721
• PubChem CID: 6899144

CALCULATED PROPERTIES

• Acid pKa: 3.4942076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8801135
• LogD (pH = 7.4): -2.0508857
• Log P: 0.7866053
• Molar Refractivity: 53.4938 cm^3
• Polarizability: 20.349846 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%