(3-oxo-2,3-dihydro-1H-isoindol-5-yl)boronic acid

• ChemBase ID: 802776
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1cc2C(=O)NCc2cc1
• Canonical SMILES: OB(c1ccc2c(c1)C(=O)NC2)O
• InChI: InChI=1S/C8H8BNO3/c11-8-7-3-6(9(12)13)2-1-5(7)4-10-8/h1-3,12-13H,4H2,(H,10,11)
• InChIKey: WXPUOOLWEMWSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-oxo-2,3-dihydro-1H-isoindol-5-yl)boronic acid
• IUPAC Traditional name: 3-oxo-1,2-dihydroisoindol-5-ylboronic acid
• Synonyms: ISOINDOLIN-1-ONE-6-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.60005
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.267057
• LogD (pH = 7.4): 0.24097092
• Log P: 0.2674
• Molar Refractivity: 43.1332 cm^3
• Polarizability: 17.501167 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%