(E)-N'-hydroxy-3-(hydroxymethyl)benzene-1-carboximidamide

• ChemBase ID: 298009
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1cc(cc(c1)/C(=N\O)/N)CO
• Canonical SMILES: O/N=C(\c1cccc(c1)CO)/N
• InChI: InChI=1S/C8H10N2O2/c9-8(10-12)7-3-1-2-6(4-7)5-11/h1-4,11-12H,5H2,(H2,9,10)
• InChIKey: DKSFMGRTWCDFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-(hydroxymethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-(hydroxymethyl)benzene-1-carboximidamide
• Synonyms: 3-Methoxybenzamidoxime; 3-甲氧基苄胺肟

Database IDs

• CAS Number: 73647-50-4
• MDL Number: MFCD07161438
• PubChem SID: 180683540
• PubChem CID: 59495800

CALCULATED PROPERTIES

• Acid pKa: 9.692571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.023534853
• LogD (pH = 7.4): 0.119248845
• Log P: 0.123182796
• Molar Refractivity: 45.8961 cm^3
• Polarizability: 17.176014 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• 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%