2-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 74815
• Molecular Formular: C21H22BNO4
• Molecular Mass: 363.21468
• Monoisotopic Mass: 363.16418859
• SMILES: B1(c2cccc(c2)CN2C(=O)c3c(cccc3)C2=O)OC(C)(C(O1)(C)C)C
• Canonical SMILES: O=C1N(Cc2cccc(c2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
• InChIKey: VUVHVGXLUGUXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: (3-Phthalimidomethylphenyl)boronic acid, pinacol ester; 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)isoindoline-1,3-dione; (3-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 214360-75-5
• MDL Number: MFCD02179490
• PubChem SID: 162039733
• PubChem CID: 2773563

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2565
• LogD (pH = 7.4): 4.2565
• Log P: 4.2565
• Molar Refractivity: 98.4792 cm^3
• Polarizability: 39.228813 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%