1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 77703
• Molecular Formular: C15H20BNO2
• Molecular Mass: 257.1358
• Monoisotopic Mass: 257.15870929
• SMILES: O1B(c2ccc3c(c2)n(cc3)C)OC(C1(C)C)(C)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-7-6-11-8-9-17(5)13(11)10-12/h6-10H,1-5H3
• InChIKey: AYJLGLUJQKZRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-1H-indole-6-boronic acid, pinacol ester; 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 884507-19-1
• MDL Number: MFCD08690255
• PubChem SID: 162042574
• PubChem CID: 18525769

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.2483
• LogD (pH = 7.4): 4.2483
• Log P: 4.2483
• Molar Refractivity: 71.6963 cm^3
• Polarizability: 31.017193 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 97-99.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%