5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 288318
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: O=C1NCc2c1ccc(B1OC(C)(C)C(C)(C)O1)c2
• Canonical SMILES: O=C1NCc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-16-12(11)17/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: CLACMCLRELMFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one; 1-Oxoisoindoline-5-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-isoindolinone; 1-Isoindolinone-5-boronic acid pinacol ester; 1-异吲哚酮-5-硼酸频哪酯

Database IDs

• CAS Number: 376584-62-2
• MDL Number: MFCD11040393
• PubChem SID: 180673849
• PubChem CID: 21955795

CALCULATED PROPERTIES

• Acid pKa: 13.577095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5279999
• LogD (pH = 7.4): 2.5279996
• Log P: 2.528
• Molar Refractivity: 68.2428 cm^3
• Polarizability: 27.940083 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%