2-(5-bromothiophen-2-yl)-3-chloroquinoxaline

• ChemBase ID: 87091
• Molecular Formular: C12H6BrClN2S
• Molecular Mass: 325.61144
• Monoisotopic Mass: 323.91235888
• SMILES: n1c(c(nc2c1cccc2)Cl)c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C12H6BrClN2S/c13-10-6-5-9(17-10)11-12(14)16-8-4-2-1-3-7(8)15-11/h1-6H
• InChIKey: FCAARIDXUAAZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)-3-chloroquinoxaline
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)-3-chloroquinoxaline
• Synonyms: 2-(5-Bromo-2-thienyl)-3-chloroquinoxaline

Database IDs

• MDL Number: MFCD00113363
• PubChem SID: 162074207
• PubChem CID: 2801659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8682723
• LogD (pH = 7.4): 4.868273
• Log P: 4.868273
• Molar Refractivity: 71.7533 cm^3
• Polarizability: 30.365294 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful