{1-[(tert-butoxy)carbonyl]-5-[(tert-butyldimethylsilyl)oxy]-1H-indol-2-yl}boronic acid

• ChemBase ID: 87716
• Molecular Formular: C19H30BNO5Si
• Molecular Mass: 391.3417
• Monoisotopic Mass: 391.19863
• SMILES: n1(c2ccc(cc2cc1B(O)O)O[Si](C(C)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1c(cc2c1ccc(c2)O[Si](C(C)(C)C)(C)C)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C19H30BNO5Si/c1-18(2,3)25-17(22)21-15-10-9-14(26-27(7,8)19(4,5)6)11-13(15)12-16(21)20(23)24/h9-12,23-24H,1-8H3
• InChIKey: NXKIUYOUKLIWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-[(tert-butyldimethylsilyl)oxy]-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-[(tert-butyldimethylsilyl)oxy]indol-2-ylboronic acid
• Synonyms: 5-(tert-Butyldimethylsilyloxy)-1H-indole-2-boronic acid, N-BOC protected 98%; 1-Boc-5-TBDMSO-2-indoleboronic acid; 1-tert-Butoxycarbonyl-5-(tert-butyldimethylsilyloxy)indole; 1-Boc-5-(tert-butyldimethylsiloxy)indole-2-boronic acid; 1-Boc-5-(叔丁基二甲基硅烷)吲哚-2-硼酸

Database IDs

• CAS Number: 335649-61-1
• MDL Number: MFCD08689532
• PubChem SID: 162074756
• PubChem CID: 22285134

CALCULATED PROPERTIES

• Acid pKa: 8.227059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.600991
• LogD (pH = 7.4): 4.5418134
• Log P: 4.6018
• Molar Refractivity: 97.4718 cm^3
• Polarizability: 43.35666 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C; 104-106°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%