(E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 40119
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(/C(=N\O)/N)cc(cc(c1)OC)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: (E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3,5-dimethoxybenzene-1-carboximidamide
• Synonyms: N'-Hydroxy-3,5-dimethoxybenzenecarboximidamide

Database IDs

• CAS Number: 453566-08-0; 453566-08-0,1021326-58-8
• MDL Number: MFCD00507833
• PubChem SID: 162044882
• PubChem CID: 5869436

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: 142 - 145 °C; 142-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%