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

• ChemBase ID: 287961
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: CC1(C(OB(O1)c1ccc2c(c1)C(=O)NC2)(C)C)C
• Canonical SMILES: O=C1NCc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: BUORFAFSDKNVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• Synonyms: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

Database IDs

• CAS Number: 1004294-80-7
• MDL Number: MFCD11849992
• PubChem SID: 180673492
• PubChem CID: 46856415

CALCULATED PROPERTIES

• Acid pKa: 13.84562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5279999
• LogD (pH = 7.4): 2.5279999
• Log P: 2.528
• Molar Refractivity: 68.2428 cm^3
• Polarizability: 27.939217 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%