(Z)-N'-hydroxy-3,4-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 54072
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(ccc(c(c1)OC)OC)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(c(c1)OC)OC)\N
• InChI: InChI=1S/C9H12N2O3/c1-13-7-4-3-6(9(10)11-12)5-8(7)14-2/h3-5,12H,1-2H3,(H2,10,11)
• InChIKey: REKFOHFJHBBXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3,4-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3,4-dimethoxybenzene-1-carboximidamide
• Synonyms: 3,4-Dimethoxybenzamidoxime; N'-hydroxy-3,4-dimethoxybenzenecarboximidamide

Database IDs

• CAS Number: 40312-16-1
• MDL Number: MFCD09842202
• PubChem SID: 162058835
• PubChem CID: 9723450

CALCULATED PROPERTIES

• Acid pKa: 9.516615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4456032
• LogD (pH = 7.4): 0.5693513
• Log P: 0.57519
• Molar Refractivity: 52.0066 cm^3
• Polarizability: 19.77872 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.16374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%