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

• ChemBase ID: 256921
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: N(=C\c1ccc(OCc2ccncc2)cc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-15-9-11-1-3-13(4-2-11)17-10-12-5-7-14-8-6-12/h1-9,16H,10H2/b15-9+
• InChIKey: CPMLLYKPNQNQPM-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099520
• PubChem SID: 164312831
• PubChem CID: 42958598

CALCULATED PROPERTIES

• Acid pKa: 8.3606415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9391857
• LogD (pH = 7.4): 1.9977658
• Log P: 2.0443573
• Molar Refractivity: 65.3826 cm^3
• Polarizability: 24.780462 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%