N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 298686
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: COc1cc(/C(=N/O)/N)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)OC)/C(=N/O)/N
• InChI: InChI=1S/C9H12N2O3/c1-13-7-3-6(9(10)11-12)4-8(5-7)14-2/h3-5,12H,1-2H3,(H2,10,11)
• InChIKey: OPLPZCZTKUUMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-3,5-dimethoxybenzenecarboximidamide
• Synonyms: 3,5-Dimethoxybenzamidoxime; 3,5-二甲氧基苄胺肟

Database IDs

• MDL Number: MFCD00507833
• PubChem SID: 180684217
• PubChem CID: 9566478

CALCULATED PROPERTIES

• Acid pKa: 8.993148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54457664
• LogD (pH = 7.4): 0.5634373
• Log P: 0.57519
• Molar Refractivity: 52.0066 cm^3
• Polarizability: 19.777943 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

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-P501

Product Information

• Purity: 97%