(1-oxo-2,3-dihydro-1H-isoindol-4-yl)boronic acid

• ChemBase ID: 801265
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1c2CNC(=O)c2ccc1
• Canonical SMILES: OB(c1cccc2c1CNC2=O)O
• InChI: InChI=1S/C8H8BNO3/c11-8-5-2-1-3-7(9(12)13)6(5)4-10-8/h1-3,12-13H,4H2,(H,10,11)
• InChIKey: LDRHIAVTCMPJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-oxo-2,3-dihydro-1H-isoindol-4-yl)boronic acid
• IUPAC Traditional name: 1-oxo-2,3-dihydroisoindol-4-ylboronic acid
• Synonyms: ISOINDOLIN-1-ONE-4-BORONIC ACID

Database IDs

• CAS Number: 1214899-66-7

CALCULATED PROPERTIES

• Acid pKa: 8.513142
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.26698107
• LogD (pH = 7.4): 0.23532648
• Log P: 0.2674
• Molar Refractivity: 43.1332 cm^3
• Polarizability: 17.501526 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%