(Z)-N',4-dihydroxy-3-nitrobenzene-1-carboximidamide

• ChemBase ID: 43570
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1c(cc(c(c1)O)[N+](=O)[O-])/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(c(c1)[N+](=O)[O-])O)\N
• InChI: InChI=1S/C7H7N3O4/c8-7(9-12)4-1-2-6(11)5(3-4)10(13)14/h1-3,11-12H,(H2,8,9)
• InChIKey: ZDAXSOHHXZWEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N',4-dihydroxy-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N',4-dihydroxy-3-nitrobenzene-1-carboximidamide
• Synonyms: N',4-Dihydroxy-3-nitrobenzenecarboximidamide

Database IDs

• MDL Number: MFCD09607954
• PubChem SID: 162048333
• PubChem CID: 24213851

CALCULATED PROPERTIES

• Acid pKa: 6.1356874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4087661
• LogD (pH = 7.4): -0.69882095
• Log P: 0.41266912
• Molar Refractivity: 48.3858 cm^3
• Polarizability: 17.350113 Å^3
• Polar Surface Area: 124.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%