(E)-N'-hydroxy-3-methoxybenzene-1-carboximidamide

• ChemBase ID: 298030
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: COc1cccc(c1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)OC)/N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-3-6(5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: CEHMGZTZNNEADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-methoxybenzene-1-carboximidamide
• Synonyms: 3-(Hydroxymethyl)benzamidoxime; 3-(羟甲基)苄胺肟

Database IDs

• MDL Number: MFCD16658853
• PubChem SID: 180683561
• PubChem CID: 6032868

CALCULATED PROPERTIES

• Acid pKa: 9.417286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6684819
• LogD (pH = 7.4): 0.72747445
• Log P: 0.7328613
• Molar Refractivity: 45.5434 cm^3
• Polarizability: 17.237051 Å^3
• Polar Surface Area: 67.84 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%