(E)-N',4-dihydroxy-3-(hydroxymethyl)benzene-1-carboximidamide

• ChemBase ID: 298005
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1cc(c(cc1/C(=N\O)/N)CO)O
• Canonical SMILES: O/N=C(\c1ccc(c(c1)CO)O)/N
• InChI: InChI=1S/C8H10N2O3/c9-8(10-13)5-1-2-7(12)6(3-5)4-11/h1-3,11-13H,4H2,(H2,9,10)
• InChIKey: ZWSRIEPEIGVFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N',4-dihydroxy-3-(hydroxymethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N',4-dihydroxy-3-(hydroxymethyl)benzene-1-carboximidamide
• Synonyms: 4-Hydroxy-3-methoxybenzamidoxime; 4-羟基-3-甲氧基苄胺肟

Database IDs

• CAS Number: 352330-51-9
• MDL Number: MFCD07776275
• PubChem SID: 180683536
• PubChem CID: 73995298

CALCULATED PROPERTIES

• Acid pKa: 9.3049555
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.37609488
• LogD (pH = 7.4): -0.18959142
• Log P: -0.18038252
• Molar Refractivity: 47.877 cm^3
• Polarizability: 17.819418 Å^3
• Polar Surface Area: 99.07 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%