2-(2H-1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyridine

• ChemBase ID: 75716
• Molecular Formular: C14H9BrN2O2
• Molecular Mass: 317.13746
• Monoisotopic Mass: 315.98473954
• SMILES: n12c(c(c3ccc4c(c3)OCO4)nc1cccc2)Br
• Canonical SMILES: Brc1c(nc2n1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H9BrN2O2/c15-14-13(16-12-3-1-2-6-17(12)14)9-4-5-10-11(7-9)19-8-18-10/h1-7H,8H2
• InChIKey: ZJNFLKGMIVWONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660417
• PubChem SID: 162040634
• PubChem CID: 16740767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8385315
• LogD (pH = 7.4): 2.8843482
• Log P: 2.8849666
• Molar Refractivity: 73.8723 cm^3
• Polarizability: 29.477156 Å^3
• Polar Surface Area: 35.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic