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

• ChemBase ID: 808929
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: CC1(C)OB(OC1(C)C)c1ccc2cc[nH]c2c1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-10-7-8-16-12(10)9-11/h5-9,16H,1-4H3
• InChIKey: VNDFXJNIKZCQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: INDOLE-6-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 642494-36-8

CALCULATED PROPERTIES

• Acid pKa: 14.552259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0018
• LogD (pH = 7.4): 4.0018
• Log P: 4.0018
• Molar Refractivity: 66.7996 cm^3
• Polarizability: 29.254904 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%