{1-[(tert-butoxy)carbonyl]-1H-indol-5-yl}boronic acid

• ChemBase ID: 811114
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: B(O)(O)c1cc2ccn(c2cc1)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)ccn2C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-7-6-9-8-10(14(17)18)4-5-11(9)15/h4-8,17-18H,1-3H3
• InChIKey: LMSHKSBYXDUUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-1H-indol-5-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)indol-5-ylboronic acid
• Synonyms: 1-(TERT-BUTOXYCARBONYL)-1H-INDOL-5-YLBORONIC ACID

Database IDs

• CAS Number: 317830-84-5

CALCULATED PROPERTIES

• Acid pKa: 8.701614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7255285
• LogD (pH = 7.4): 2.704751
• Log P: 2.7258
• Molar Refractivity: 66.3895 cm^3
• Polarizability: 28.690178 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%