(E)-N',3-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 298068
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1cc(cc(c1)O)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1cccc(c1)O)/N
• InChI: InChI=1S/C7H8N2O2/c8-7(9-11)5-2-1-3-6(10)4-5/h1-4,10-11H,(H2,8,9)
• InChIKey: VAKNFLSIQNXPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N',3-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N',3-dihydroxybenzene-1-carboximidamide
• Synonyms: 3-Hydroxybenzamidoxime; 3-羟基苄胺肟

Database IDs

• MDL Number: MFCD14648143
• PubChem SID: 180683599
• PubChem CID: 22343308

CALCULATED PROPERTIES

• Acid pKa: 8.860083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51946265
• LogD (pH = 7.4): 0.57083696
• Log P: 0.58696723
• Molar Refractivity: 41.0611 cm^3
• Polarizability: 15.333373 Å^3
• Polar Surface Area: 78.84 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-P501A

Product Information

• Purity: 97%