(E)-N-{[3-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 257216
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: N(=C\c1cc(OCc2ccncc2)ccc1)/O
• Canonical SMILES: O/N=C/c1cccc(c1)OCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-15-9-12-2-1-3-13(8-12)17-10-11-4-6-14-7-5-11/h1-9,16H,10H2/b15-9+
• InChIKey: QJAUVMPFIUMOLH-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(pyridin-4-ylmethoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 3-(pyridin-4-ylmethoxy)benzaldehyde oxime

Database IDs

• MDL Number: MFCD11099624
• PubChem SID: 164313126
• PubChem CID: 42959083

CALCULATED PROPERTIES

• Acid pKa: 7.872037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9371678
• LogD (pH = 7.4): 1.9159224
• Log P: 2.0443573
• Molar Refractivity: 65.3826 cm^3
• Polarizability: 24.781137 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%