(E)-2-(3,4-dimethoxyphenyl)-N'-hydroxyethenimidamide

• ChemBase ID: 265344
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C(=N\O)(\Cc1cc(c(cc1)OC)OC)/N
• Canonical SMILES: O/N=C(\Cc1ccc(c(c1)OC)OC)/N
• InChI: InChI=1S/C10H14N2O3/c1-14-8-4-3-7(5-9(8)15-2)6-10(11)12-13/h3-5,13H,6H2,1-2H3,(H2,11,12)
• InChIKey: WJFPRBYVVFXVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(3,4-dimethoxyphenyl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-(3,4-dimethoxyphenyl)-N'-hydroxyethenimidamide
• Synonyms: 2-(3,4-dimethoxyphenyl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD00176734
• PubChem SID: 164321254
• PubChem CID: 5800056

CALCULATED PROPERTIES

• Acid pKa: 11.03468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31918514
• LogD (pH = 7.4): 0.55115604
• Log P: 0.5553554
• Molar Refractivity: 56.058 cm^3
• Polarizability: 21.623857 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.015

Product Information

• Purity: 95%