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

• ChemBase ID: 287828
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: CC1(C)OB(OC1(C)C)c1ccc2NC(=O)Cc2c1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)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)8-12(17)16-11/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: BXFPTCYBFJOZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• Synonyms: 1,3-Dihydroindol-2-one-5-boronic acid pinacol ester; 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)INDOLIN-2-ONE

Database IDs

• CAS Number: 837392-64-0
• MDL Number: MFCD08669935
• PubChem SID: 180673359
• PubChem CID: 21931486

CALCULATED PROPERTIES

• Acid pKa: 11.539038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0246997
• LogD (pH = 7.4): 3.0246685
• Log P: 3.0247
• Molar Refractivity: 69.24 cm^3
• Polarizability: 28.145082 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%