(Z)-3-chloro-N'-hydroxy-4,5-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 262034
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: c1(c(cc(/C(=N/O)/N)cc1OC)Cl)OC
• Canonical SMILES: O/N=C(/c1cc(OC)c(c(c1)Cl)OC)\N
• InChI: InChI=1S/C9H11ClN2O3/c1-14-7-4-5(9(11)12-13)3-6(10)8(7)15-2/h3-4,13H,1-2H3,(H2,11,12)
• InChIKey: WLKRZZMZLQWUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-chloro-N'-hydroxy-4,5-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-3-chloro-N'-hydroxy-4,5-dimethoxybenzene-1-carboximidamide
• Synonyms: 3-chloro-N'-hydroxy-4,5-dimethoxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09046981
• PubChem SID: 164317944
• PubChem CID: 16774586

CALCULATED PROPERTIES

• Acid pKa: 9.495894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1160563
• LogD (pH = 7.4): 1.1746185
• Log P: 1.1792347
• Molar Refractivity: 56.8114 cm^3
• Polarizability: 21.732878 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%