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

• ChemBase ID: 90572
• Molecular Formular: C13H15BBrNO4
• Molecular Mass: 339.9775
• Monoisotopic Mass: 339.02775037
• SMILES: n1(c2c(c(ccc2)Br)cc1B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2Br)O
• InChI: InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: WWSBCMYHAIKIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 4-bromo-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: 4-Bromo-1-(tert-butoxycarbonyl)-1H-indole-2-boronic acid; 4-Bromoindole-2-boronic acid, N-BOC protected 98%; (4-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 957034-29-6
• MDL Number: MFCD06801699
• PubChem SID: 162077369
• PubChem CID: 23005341

CALCULATED PROPERTIES

• Acid pKa: 8.191422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4594219
• LogD (pH = 7.4): 3.395547
• Log P: 3.4603
• Molar Refractivity: 73.2656 cm^3
• Polarizability: 31.471132 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%