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

• ChemBase ID: 37567
• Molecular Formular: C21H22BNO4
• Molecular Mass: 363.21468
• Monoisotopic Mass: 363.16418859
• SMILES: C1(=O)N(C(=O)c2c1cccc2)Cc1ccc(B2OC(C(O2)(C)C)(C)C)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-11-9-14(10-12-15)13-23-18(24)16-7-5-6-8-17(16)19(23)25/h5-12H,13H2,1-4H3
• InChIKey: ZLSIUDAKDAXZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl]-1H-isoindole-1,3(2H)-dione; 4-(Phthalimidomethyl)benzeneboronic acid, pinacol ester 98%; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]phthalimide; 4-(N-Phthalimidomethyl)benzeneboronic acid pinacol ester; (4-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER; 4-(N-邻苯二甲酰亚胺甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 138500-87-5
• MDL Number: MFCD02179489
• PubChem SID: 161000874
• PubChem CID: 2773565

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: 39.228764 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%