2-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 87782
• Molecular Formular: C22H24BNO5
• Molecular Mass: 393.24066
• Monoisotopic Mass: 393.17475327
• SMILES: O1B(c2ccc(cc2)OCCN2C(=O)c3c(cccc3)C2=O)OC(C1(C)C)(C)C
• Canonical SMILES: O=C1N(CCOc2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H24BNO5/c1-21(2)22(3,4)29-23(28-21)15-9-11-16(12-10-15)27-14-13-24-19(25)17-7-5-6-8-18(17)20(24)26/h5-12H,13-14H2,1-4H3
• InChIKey: KTVTYHREIHAMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}isoindole-1,3-dione
• Synonyms: 2-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)isoindoline-1,3-dione; 2-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}isoindoline-1,3-dione; 4-[2-(Phthalimid-1-yl)ethoxy]benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 957061-09-5
• MDL Number: MFCD09258656
• PubChem SID: 162074822
• PubChem CID: 44119395

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.096
• LogD (pH = 7.4): 4.096
• Log P: 4.096
• Molar Refractivity: 104.4188 cm^3
• Polarizability: 41.75838 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%