(E)-N-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 39685
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(#C)COc1c(cc(/C=N/O)cc1)OC
• Canonical SMILES: C#CCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C11H11NO3/c1-3-6-15-10-5-4-9(8-12-13)7-11(10)14-2/h1,4-5,7-8,13H,6H2,2H3/b12-8+
• InChIKey: LQQXSNYNYDDMPS-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 3-Methoxy-4-(2-propynyloxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD03001221
• PubChem SID: 161002992
• PubChem CID: 6898140

CALCULATED PROPERTIES

• Acid pKa: 8.071614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6065786
• LogD (pH = 7.4): 1.5244443
• Log P: 1.6079684
• Molar Refractivity: 56.9703 cm^3
• Polarizability: 21.208761 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%