(E)-N'-hydroxy-3-[(1E)-(hydroxyimino)methyl]benzene-1-carboximidamide

• ChemBase ID: 298008
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1cc(cc(c1)/C(=N\O)/N)/C=N/O
• Canonical SMILES: O/N=C/c1cccc(c1)/C(=N\O)/N
• InChI: InChI=1S/C8H9N3O2/c9-8(11-13)7-3-1-2-6(4-7)5-10-12/h1-5,12-13H,(H2,9,11)/b10-5+
• InChIKey: WFCYLXPFAAMTTH-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-[(1E)-(hydroxyimino)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-[(1E)-(hydroxyimino)methyl]benzene-1-carboximidamide
• Synonyms: 3-(Hydroxyiminomethyl)benzamidoxime; 3-(羟基亚胺甲基)苄胺肟

Database IDs

• MDL Number: MFCD16658838
• PubChem SID: 180683539
• PubChem CID: 73995299

CALCULATED PROPERTIES

• Acid pKa: 8.023361
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.54641545
• LogD (pH = 7.4): 0.51869196
• Log P: 0.6125147
• Molar Refractivity: 49.4859 cm^3
• Polarizability: 17.98187 Å^3
• Polar Surface Area: 91.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%