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

• ChemBase ID: 293035
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: CC1(OB(OC1(C)C)c1cccc2CC(=O)Nc12)C
• Canonical SMILES: O=C1Nc2c(C1)cccc2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-7-5-6-9-8-11(17)16-12(9)10/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: GDBJVFKVHKDADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• Synonyms: 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one

Database IDs

• CAS Number: 1150271-45-6
• PubChem SID: 180678566
• PubChem CID: 46739224

CALCULATED PROPERTIES

• Acid pKa: 12.57083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0247
• LogD (pH = 7.4): 3.024697
• Log P: 3.0247
• Molar Refractivity: 69.24 cm^3
• Polarizability: 28.14653 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%