{6-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid

• ChemBase ID: 290695
• Molecular Formular: C13H15BBrNO4
• Molecular Mass: 339.9775
• Monoisotopic Mass: 339.02775037
• SMILES: O=C(n1c(B(O)O)cc2c1cc(Br)cc2)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: RMYFCWUHNRAJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 6-bromo-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: (6-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 1217500-59-8
• PubChem SID: 180676226
• PubChem CID: 53216291

CALCULATED PROPERTIES

• Acid pKa: 8.204029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.459447
• LogD (pH = 7.4): 3.397272
• Log P: 3.4603
• Molar Refractivity: 73.2656 cm^3
• Polarizability: 31.467623 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%