2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 798378
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1C(=NCC1)C1Oc2c(OC1)cccc2
• Canonical SMILES: C1CN=C(N1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
• InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: idazoxan
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1h-imidazole

Database IDs

• CAS Number: 79944-58-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5683403
• LogD (pH = 7.4): -0.44838825
• Log P: 0.76896405
• Molar Refractivity: 54.549 cm^3
• Polarizability: 21.304382 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%