(E)-4-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 297538
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1cc(ccc1C1OCCO1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)C1OCCO1)/N
• InChI: InChI=1S/C10H12N2O3/c11-9(12-13)7-1-3-8(4-2-7)10-14-5-6-15-10/h1-4,10,13H,5-6H2,(H2,11,12)
• InChIKey: ALLSEOFWLPSQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-(1,3-Dioxolan-2-yl)benzamidoxime; 4-(1,3-二氧环戊烷-2-基)-N-羟基苯基碳酸二亚氨

Database IDs

• CAS Number: 852691-00-0
• MDL Number: MFCD08060953
• PubChem SID: 180683069
• PubChem CID: 5715446

CALCULATED PROPERTIES

• Acid pKa: 9.584222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7616379
• LogD (pH = 7.4): 0.8687725
• Log P: 0.8736869
• Molar Refractivity: 54.4594 cm^3
• Polarizability: 20.91464 Å^3
• Polar Surface Area: 77.07 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