(E)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide

• ChemBase ID: 298529
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1cc2c(cc1/C(=N\O)/N)OCO2
• Canonical SMILES: O/N=C(\c1ccc2c(c1)OCO2)/N
• InChI: InChI=1S/C8H8N2O3/c9-8(10-11)5-1-2-6-7(3-5)13-4-12-6/h1-3,11H,4H2,(H2,9,10)
• InChIKey: GZXSHCHKXXMZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2H-1,3-benzodioxole-5-carboximidamide
• Synonyms: 3,4-(Methylenedioxy)benzamidoxime; 3,4-(亚甲基二氧)苄胺肟

Database IDs

• MDL Number: MFCD05864455
• PubChem SID: 180684060
• PubChem CID: 5713537

CALCULATED PROPERTIES

• Acid pKa: 9.159957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4090971
• LogD (pH = 7.4): 0.5036837
• Log P: 0.51376605
• Molar Refractivity: 44.8471 cm^3
• Polarizability: 17.235207 Å^3
• Polar Surface Area: 77.07 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%