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

• ChemBase ID: 74814
• Molecular Formular: C21H22BNO4
• Molecular Mass: 363.21468
• Monoisotopic Mass: 363.16418859
• SMILES: B1(c2c(cccc2)CN2C(=O)c3c(cccc3)C2=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C1N(Cc2ccccc2B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3
• InChIKey: HXXPHCDZEYKJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380430-66-0
• MDL Number: MFCD02179492
• PubChem SID: 162039732
• PubChem CID: 2773562

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: 39.22914 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%