(Z)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride

• ChemBase ID: 44806
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: c1(sc2c(c1)cc(c(c2)OC)OC)/C(=N/O)/N.Cl
• Canonical SMILES: O/N=C(/c1cc2c(s1)cc(c(c2)OC)OC)\N.Cl
• InChI: InChI=1S/C11H12N2O3S.ClH/c1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2;/h3-5,14H,1-2H3,(H2,12,13);1H
• InChIKey: DVWBMWJOYIFITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride
• IUPAC Traditional name: (Z)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride
• Synonyms: N'-Hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD12922723
• PubChem SID: 162049569
• PubChem CID: 9576838

CALCULATED PROPERTIES

• Acid pKa: 10.227892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5831747
• LogD (pH = 7.4): 1.5830055
• Log P: 1.5836543
• Molar Refractivity: 65.1308 cm^3
• Polarizability: 25.929705 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%