(E)-N-{[4-(pyrimidin-2-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 257053
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(ncccn1)Oc1ccc(/C=N/O)cc1
• Canonical SMILES: O/N=C/c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C11H9N3O2/c15-14-8-9-2-4-10(5-3-9)16-11-12-6-1-7-13-11/h1-8,15H/b14-8+
• InChIKey: IIQZDXJQUHLZSL-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(pyrimidin-2-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(pyrimidin-2-yloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 4-(pyrimidin-2-yloxy)benzaldehyde oxime

Database IDs

• MDL Number: MFCD11099563
• PubChem SID: 164312963
• PubChem CID: 42958608

CALCULATED PROPERTIES

• Acid pKa: 7.60368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9472991
• LogD (pH = 7.4): 1.7408652
• Log P: 1.9507908
• Molar Refractivity: 59.3148 cm^3
• Polarizability: 22.129368 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%