(E)-N-{[4-(1H-imidazol-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 253940
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1(cncc1)c1ccc(/C=N/O)cc1
• Canonical SMILES: O/N=C/c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C10H9N3O/c14-12-7-9-1-3-10(4-2-9)13-6-5-11-8-13/h1-8,14H/b12-7+
• InChIKey: YFVQUIRFZRRYKD-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(1H-imidazol-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(imidazol-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 4-(1H-imidazol-1-yl)benzaldehyde oxime

Database IDs

• MDL Number: MFCD09403613
• PubChem SID: 164309850
• PubChem CID: 15871014

CALCULATED PROPERTIES

• Acid pKa: 9.133391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25553763
• LogD (pH = 7.4): 0.84974176
• Log P: 0.8977
• Molar Refractivity: 64.4121 cm^3
• Polarizability: 20.660273 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%