{7-methyl-1-[tris(propan-2-yl)silyl]-1H-indol-3-yl}boronic acid

• ChemBase ID: 810256
• Molecular Formular: C18H30BNO2Si
• Molecular Mass: 331.3328
• Monoisotopic Mass: 331.21388614
• SMILES: B(O)(O)c1cn(c2c1cccc2C)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: OB(c1cn(c2c1cccc2C)[Si](C(C)C)(C(C)C)C(C)C)O
• InChI: InChI=1S/C18H30BNO2Si/c1-12(2)23(13(3)4,14(5)6)20-11-17(19(21)22)16-10-8-9-15(7)18(16)20/h8-14,21-22H,1-7H3
• InChIKey: GQNUTIPQAREFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-methyl-1-[tris(propan-2-yl)silyl]-1H-indol-3-yl}boronic acid
• IUPAC Traditional name: 7-methyl-1-(triisopropylsilyl)indol-3-ylboronic acid
• Synonyms: 7-METHYL-1-(TRIISOPROPYLSILYL)-1H-INDOL-3-YLBORONIC ACID

Database IDs

• CAS Number: 1029654-35-0

CALCULATED PROPERTIES

• Acid pKa: 8.624301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.437576
• LogD (pH = 7.4): 5.412864
• Log P: 5.4379
• Molar Refractivity: 92.0176 cm^3
• Polarizability: 40.066654 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%