N'-hydroxy-3,4,5-trimethoxybenzene-1-carboximidamide

• ChemBase ID: 240521
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1(c(cc(/C(=N/O)/N)cc1OC)OC)OC
• Canonical SMILES: O/N=C(/c1cc(OC)c(c(c1)OC)OC)\N
• InChI: InChI=1S/C10H14N2O4/c1-14-7-4-6(10(11)12-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H2,11,12)
• InChIKey: WNBVDBVAKULULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-3,4,5-trimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-3,4,5-trimethoxybenzenecarboximidamide
• Synonyms: N'-hydroxy-3,4,5-trimethoxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD00174965
• PubChem SID: 164296431
• PubChem CID: 9566476

CALCULATED PROPERTIES

• Acid pKa: 9.184913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34997606
• LogD (pH = 7.4): 0.40888953
• Log P: 0.41751876
• Molar Refractivity: 58.4698 cm^3
• Polarizability: 22.32784 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%