2-{[(E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino]oxy}acetic acid

• ChemBase ID: 249596
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c12cc(/C(=N/OCC(=O)O)/C)ccc1OCO2
• Canonical SMILES: OC(=O)CO/N=C(/c1ccc2c(c1)OCO2)\C
• InChI: InChI=1S/C11H11NO5/c1-7(12-17-5-11(13)14)8-2-3-9-10(4-8)16-6-15-9/h2-4H,5-6H2,1H3,(H,13,14)/b12-7+
• InChIKey: HEHGIGQYINOBGR-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino]oxy}acetic acid
• IUPAC Traditional name: {[(E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino]oxy}acetic acid
• Synonyms: ({[(1E)-1-(1,3-benzodioxol-5-yl)ethylidene]amino}oxy)acetic acid

Database IDs

• MDL Number: MFCD07324634
• PubChem SID: 164305506
• PubChem CID: 9687047

CALCULATED PROPERTIES

• Acid pKa: 3.0781748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4866903
• LogD (pH = 7.4): -2.4604394
• Log P: 0.58154976
• Molar Refractivity: 56.6163 cm^3
• Polarizability: 22.194035 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%