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

• ChemBase ID: 290735
• Molecular Formular: C14H17BBrNO2
• Molecular Mass: 322.00528
• Monoisotopic Mass: 321.05357119
• SMILES: CC1(C)C(C)(C)OB(c2[nH]c3c(c2)cccc3Br)O1
• Canonical SMILES: Brc1cccc2c1[nH]c(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BBrNO2/c1-13(2)14(3,4)19-15(18-13)11-8-9-6-5-7-10(16)12(9)17-11/h5-8,17H,1-4H3
• InChIKey: KGWJGQUTNNLURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 7-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 7-Bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 1072812-23-7
• PubChem SID: 180676266
• PubChem CID: 53217117

CALCULATED PROPERTIES

• Acid pKa: 11.921777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7363
• LogD (pH = 7.4): 4.7362885
• Log P: 4.7363
• Molar Refractivity: 73.6757 cm^3
• Polarizability: 31.89216 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%