(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine

• ChemBase ID: 231882
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12cc(/C(=N/O)/C)ccc1OCCO2
• Canonical SMILES: O/N=C(/c1ccc2c(c1)OCCO2)\C
• InChI: InChI=1S/C10H11NO3/c1-7(11-12)8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6,12H,4-5H2,1H3/b11-7+
• InChIKey: OVZBNCGFDLVCLL-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ethanone oxime

Database IDs

• MDL Number: MFCD02756258
• PubChem SID: 164287792
• PubChem CID: 5767803

CALCULATED PROPERTIES

• Acid pKa: 8.420922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0528423
• LogD (pH = 7.4): 1.014146
• Log P: 1.0535057
• Molar Refractivity: 51.2399 cm^3
• Polarizability: 19.74279 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%