1-(tert-butyldimethylsilyl)-1H-indol-6-yl hydrogen boronate

• ChemBase ID: 298206
• Molecular Formular: C14H22BNO2Si
• Molecular Mass: 275.22648
• Monoisotopic Mass: 275.15128588
• SMILES: B(O)Oc1ccc2ccn(c2c1)[Si](C)(C)C(C)(C)C
• Canonical SMILES: OBOc1ccc2c(c1)n(cc2)[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22BNO2Si/c1-14(2,3)19(4,5)16-9-8-11-6-7-12(18-15-17)10-13(11)16/h6-10,15,17H,1-5H3
• InChIKey: DGDDYYHHTOKYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butyldimethylsilyl)-1H-indol-6-yl hydrogen boronate
• IUPAC Traditional name: 1-(tert-butyldimethylsilyl)indol-6-yl hydrogen boronate
• Synonyms: 1-TBDMS-6-indoleboronic acid; 1-(tert-Butyldimethylsilyl)indole-6-boronic acid; 1-(叔丁基二甲基硅烷)吲哚-6-硼酸

Database IDs

• CAS Number: 913835-60-6
• MDL Number: MFCD03095157
• PubChem SID: 180683737
• PubChem CID: 73995394

CALCULATED PROPERTIES

• Acid pKa: 8.90406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1145296
• LogD (pH = 7.4): 4.101377
• Log P: 4.1147
• Molar Refractivity: 72.9488 cm^3
• Polarizability: 32.828762 Å^3
• Polar Surface Area: 34.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°C

Safety Information

• 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%