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

• ChemBase ID: 288792
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: O=C1Nc2c(ccc(B3OC(C)(C)C(C)(C)O3)c2)C1
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-7-12(17)16-11(9)8-10/h5-6,8H,7H2,1-4H3,(H,16,17)
• InChIKey: NXJYMGPXHVQNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• Synonyms: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one

Database IDs

• CAS Number: 893441-85-5
• MDL Number: MFCD11855965
• PubChem SID: 180674323
• PubChem CID: 46739162

CALCULATED PROPERTIES

• Acid pKa: 11.689615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0246997
• LogD (pH = 7.4): 3.0246778
• Log P: 3.0247
• Molar Refractivity: 69.24 cm^3
• Polarizability: 28.145023 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%