{4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]phenyl}boronic acid

• ChemBase ID: 87783
• Molecular Formular: C16H14BNO5
• Molecular Mass: 311.09706
• Monoisotopic Mass: 311.09650295
• SMILES: OB(c1ccc(cc1)OCCN1C(=O)c2c(cccc2)C1=O)O
• Canonical SMILES: OB(c1ccc(cc1)OCCN1C(=O)c2c(C1=O)cccc2)O
• InChI: InChI=1S/C16H14BNO5/c19-15-13-3-1-2-4-14(13)16(20)18(15)9-10-23-12-7-5-11(6-8-12)17(21)22/h1-8,21-22H,9-10H2
• InChIKey: CFRXLUKYUVSWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenylboronic acid
• Synonyms: 2-(4-Boronophenoxy)ethyl)isoindoline-1,3-dione; 4-[(Phthalimid-1-yl)ethoxy]benzeneboronic acid 98%; (4-(2-(1,3-Dioxoisoindolin-2-yl)ethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957061-10-8
• MDL Number: MFCD09258750
• PubChem SID: 162074823
• PubChem CID: 44119396

CALCULATED PROPERTIES

• Acid pKa: 8.8781395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8352193
• LogD (pH = 7.4): 1.8212688
• Log P: 1.8354
• Molar Refractivity: 79.3092 cm^3
• Polarizability: 31.319126 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%