(quinoxalin-6-yl)boronic acid

• ChemBase ID: 806586
• Molecular Formular: C8H7BN2O2
• Molecular Mass: 173.96438
• Monoisotopic Mass: 174.06005787
• SMILES: B(O)(O)c1ccc2c(c1)nccn2
• Canonical SMILES: OB(c1ccc2c(c1)nccn2)O
• InChI: InChI=1S/C8H7BN2O2/c12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-5,12-13H
• InChIKey: AWONZXSTLZEBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinoxalin-6-yl)boronic acid
• IUPAC Traditional name: quinoxalin-6-ylboronic acid
• Synonyms: BORONIC ACID, 6-QUINOXALINYL-

Database IDs

• CAS Number: 852362-25-5

CALCULATED PROPERTIES

• Acid pKa: 8.694988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8161112
• LogD (pH = 7.4): 0.79503465
• Log P: 0.8164
• Molar Refractivity: 41.9959 cm^3
• Polarizability: 19.266787 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%