2-{[(tert-butyldimethylsilyl)oxy]methyl}-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 65841
• Molecular Formular: C19H34BNO3Si
• Molecular Mass: 363.37466
• Monoisotopic Mass: 363.24010089
• SMILES: c1ccc(c(c1B1OC(C(O1)(C)C)(C)C)CO[Si](C)(C)C(C)(C)C)N
• Canonical SMILES: Nc1cccc(c1CO[Si](C(C)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H34BNO3Si/c1-17(2,3)25(8,9)22-13-14-15(11-10-12-16(14)21)20-23-18(4,5)19(6,7)24-20/h10-12H,13,21H2,1-9H3
• InChIKey: RDPWWGOPOPTYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butyldimethylsilyl)oxy]methyl}-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-{[(tert-butyldimethylsilyl)oxy]methyl}-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-((tert-Butyldimethylsilyloxy)methyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 2-(((tert-Butyldimethylsilyl)oxy)methyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Database IDs

• CAS Number: 1147531-06-3
• MDL Number: MFCD21648246
• PubChem SID: 162031580
• PubChem CID: 66598891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1450677
• LogD (pH = 7.4): 5.1453958
• Log P: 5.1454
• Molar Refractivity: 97.0775 cm^3
• Polarizability: 41.652386 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%