(E)-N',3,4-trihydroxybenzene-1-carboximidamide

• ChemBase ID: 298630
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1cc(c(cc1/C(=N\O)/N)O)O
• Canonical SMILES: O/N=C(\c1ccc(c(c1)O)O)/N
• InChI: InChI=1S/C7H8N2O3/c8-7(9-12)4-1-2-5(10)6(11)3-4/h1-3,10-12H,(H2,8,9)
• InChIKey: JOAASNKBYBFGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N',3,4-trihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N',3,4-trihydroxybenzene-1-carboximidamide
• Synonyms: 3,4-Dihydroxybenzamidoxime; 3,4-二羟基苄胺肟

Database IDs

• MDL Number: MFCD20265235
• PubChem SID: 180684161
• PubChem CID: 6504973

CALCULATED PROPERTIES

• Acid pKa: 8.773487
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.14143598
• LogD (pH = 7.4): 0.2622963
• Log P: 0.2834019
• Molar Refractivity: 43.042 cm^3
• Polarizability: 15.9868 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%