(E)-N-[(3-methoxy-4-propoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 232422
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(ccc(c1)/C=N/O)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)/C=N/O
• InChI: InChI=1S/C11H15NO3/c1-3-6-15-10-5-4-9(8-12-13)7-11(10)14-2/h4-5,7-8,13H,3,6H2,1-2H3/b12-8+
• InChIKey: DBOQZEDKACZVMY-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3-Methoxy-4-propoxy-benzaldehyde oxime

Database IDs

• MDL Number: MFCD02256108
• PubChem SID: 164288332
• PubChem CID: 6906241

CALCULATED PROPERTIES

• Acid pKa: 8.229055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2579606
• LogD (pH = 7.4): 2.1993816
• Log P: 2.2592158
• Molar Refractivity: 58.6627 cm^3
• Polarizability: 22.300306 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%