(E)-3-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 300196
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1cc(cc(c1)/C(=N\O)/N)C1OCCO1
• Canonical SMILES: O/N=C(\c1cccc(c1)C1OCCO1)/N
• InChI: InChI=1S/C10H12N2O3/c11-9(12-13)7-2-1-3-8(6-7)10-14-4-5-15-10/h1-3,6,10,13H,4-5H2,(H2,11,12)
• InChIKey: HOIMCQQBWIATEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-3-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-(1,3-Dioxolan-2-yl)benzamidoxime

Database IDs

• MDL Number: MFCD22989360

CALCULATED PROPERTIES

• Log P: 0.8736869
• Molar Refractivity: 54.4594 cm^3
• Polarizability: 20.914738 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.492775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7915336
• LogD (pH = 7.4): 0.8686462

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%