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

• ChemBase ID: 40127
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=N\O)(/c1ccc(C2OCCO2)cc1)\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: (Z)-4-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-(1,3-dioxolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-(1,3-dioxolan-2-yl)-N'-hydroxybenzenecarboximidamide; 4-(1,3-Dioxolan-2-yl)-N'-hydroxy-benzenecarboximidamide

Database IDs

• MDL Number: MFCD02089742
• PubChem SID: 162044890
• PubChem CID: 9584179

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

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%