(E)-2-amino-N'-hydroxy-4,5-bis(hydroxymethyl)benzene-1-carboximidamide

• ChemBase ID: 298032
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1c(c(cc(c1/C(=N\O)/N)N)CO)CO
• Canonical SMILES: O/N=C(\c1cc(CO)c(cc1N)CO)/N
• InChI: InChI=1S/C9H13N3O3/c10-8-2-6(4-14)5(3-13)1-7(8)9(11)12-15/h1-2,13-15H,3-4,10H2,(H2,11,12)
• InChIKey: ZDVXZSZFSLKXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-amino-N'-hydroxy-4,5-bis(hydroxymethyl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-2-amino-N'-hydroxy-4,5-bis(hydroxymethyl)benzene-1-carboximidamide
• Synonyms: 2-Amino-4,5-dimethoxybenzamidoxime; 2-氨基-4.5-二甲氧基苄胺肟

Database IDs

• MDL Number: MFCD14798895
• PubChem SID: 180683563
• PubChem CID: 73995312

CALCULATED PROPERTIES

• Acid pKa: 9.861105
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.6119847
• LogD (pH = 7.4): -1.4769422
• Log P: -1.4730929
• Molar Refractivity: 57.4124 cm^3
• Polarizability: 20.819603 Å^3
• Polar Surface Area: 125.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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%