2-{[(E)-[(4-butoxy-3-methoxyphenyl)methylidene]amino]oxy}acetic acid

• ChemBase ID: 231979
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)(CO/N=C/c1cc(c(cc1)OCCCC)OC)O
• Canonical SMILES: CCCCOc1ccc(cc1OC)/C=N/OCC(=O)O
• InChI: InChI=1S/C14H19NO5/c1-3-4-7-19-12-6-5-11(8-13(12)18-2)9-15-20-10-14(16)17/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,16,17)/b15-9+
• InChIKey: DZBALDYQKUGVLB-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-[(4-butoxy-3-methoxyphenyl)methylidene]amino]oxy}acetic acid
• IUPAC Traditional name: {[(E)-[(4-butoxy-3-methoxyphenyl)methylidene]amino]oxy}acetic acid
• Synonyms: (4-Butoxy-3-methoxy-benzylideneaminooxy)-acetic acid

Database IDs

• MDL Number: MFCD03985235
• PubChem SID: 164287889
• PubChem CID: 6905703

CALCULATED PROPERTIES

• Acid pKa: 2.5004716
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.029121784
• LogD (pH = 7.4): -0.9291379
• Log P: 1.7796761
• Molar Refractivity: 73.8306 cm^3
• Polarizability: 28.38573 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%