2-(2H-1,3-benzodioxol-5-yl)-3-bromo-6-chloroimidazo[1,2-a]pyridine

• ChemBase ID: 75718
• Molecular Formular: C14H8BrClN2O2
• Molecular Mass: 351.58252
• Monoisotopic Mass: 349.94576719
• SMILES: n12c(c(c3ccc4c(c3)OCO4)nc1ccc(c2)Cl)Br
• Canonical SMILES: Clc1ccc2n(c1)c(Br)c(n2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H8BrClN2O2/c15-14-13(17-12-4-2-9(16)6-18(12)14)8-1-3-10-11(5-8)20-7-19-10/h1-6H,7H2
• InChIKey: RVBKMHKLMGBPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-3-bromo-6-chloroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-3-bromo-6-chloroimidazo[1,2-a]pyridine
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-3-bromo-6-chloroimidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD06660418
• PubChem SID: 162040636
• PubChem CID: 16740768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.445619
• LogD (pH = 7.4): 3.4884355
• Log P: 3.4890113
• Molar Refractivity: 78.6771 cm^3
• Polarizability: 31.421692 Å^3
• Polar Surface Area: 35.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic