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

• ChemBase ID: 288392
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: CC1(C)OB(OC1(C)C)C1=CC=CC2NC(=O)C=C12
• Canonical SMILES: O=C1C=C2C(N1)C=CC=C2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-7-11-9(10)8-12(17)16-11/h5-8,11H,1-4H3,(H,16,17)
• InChIKey: APYVAACQAFYAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150271-44-5
• MDL Number: MFCD00007912
• PubChem SID: 180673923
• PubChem CID: 73994925

CALCULATED PROPERTIES

• Acid pKa: 9.812063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2350782
• LogD (pH = 7.4): 1.2334225
• Log P: 1.2351
• Molar Refractivity: 70.8665 cm^3
• Polarizability: 28.182201 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%