(E)-N-[(4-chloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

• ChemBase ID: 261304
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: c1(n(cnc1Cl)c1ccccc1)/C=N/O
• Canonical SMILES: O/N=C/c1c(Cl)ncn1c1ccccc1
• InChI: InChI=1S/C10H8ClN3O/c11-10-9(6-13-15)14(7-12-10)8-4-2-1-3-5-8/h1-7,15H/b13-6+
• InChIKey: GCURUEUJLBIIRC-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-chloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(5-chloro-3-phenylimidazol-4-yl)methylidene]hydroxylamine
• Synonyms: (E)-N-[(4-chloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD12912850
• PubChem SID: 164317214
• PubChem CID: 45791765

CALCULATED PROPERTIES

• Acid pKa: 9.501406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5493361
• LogD (pH = 7.4): 1.5471716
• Log P: 1.5506
• Molar Refractivity: 70.1557 cm^3
• Polarizability: 22.622543 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%