(E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide

• ChemBase ID: 258639
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=N\O)(\c1ccc(cc1)OC)/N
• Canonical SMILES: COc1ccc(cc1)/C(=N\O)/N
• InChI: InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
• InChIKey: WVALRFKCJCIVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-methoxybenzene-1-carboximidamide
• Synonyms: N'-hydroxy-4-methoxybenzene-1-carboximidamide; 4-(Hydroxymethyl)benzamidoxime; 4-(羟基甲基)苄胺肟

Database IDs

• CAS Number: 5373-87-5
• MDL Number: MFCD00816993; MFCD16658850
• PubChem SID: 164314549
• PubChem CID: 5374066

CALCULATED PROPERTIES

• Acid pKa: 9.909398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4947165
• LogD (pH = 7.4): 0.7269947
• Log P: 0.7328613
• Molar Refractivity: 45.5434 cm^3
• Polarizability: 17.236376 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.943

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: 95%; 97%