2-(bromomethyl)quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase ID: 162970
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1ccc2c(c1)[n+](c(c[n+]2[O-])CBr)[O-]
• Canonical SMILES: BrCc1c[n+]([O-])c2c([n+]1[O-])cccc2
• InChI: InChI=1S/C9H7BrN2O2/c10-5-7-6-11(13)8-3-1-2-4-9(8)12(7)14/h1-4,6H,5H2
• InChIKey: IXRAKFGTLLHWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 2-(bromomethyl)quinoxaline-1,4-diium-1,4-bis(olate)
• Synonyms: 2-Bromomethylquinoxaline 1,4-Dioxide

Database IDs

• CAS Number: 18080-66-5
• PubChem SID: 162257105
• PubChem CID: 12253301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31136546
• LogD (pH = 7.4): 0.3113655
• Log P: 0.3113655
• Molar Refractivity: 57.9618 cm^3
• Polarizability: 21.584745 Å^3
• Polar Surface Area: 50.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - B685395

Antimicrobial activity.