{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-5-yl}boronic acid

• ChemBase ID: 810341
• Molecular Formular: C13H18BNO4
• Molecular Mass: 263.09732
• Monoisotopic Mass: 263.13288846
• SMILES: B(O)(O)c1cc2CCN(c2cc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C13H18BNO4/c1-13(2,3)19-12(16)15-7-6-9-8-10(14(17)18)4-5-11(9)15/h4-5,8,17-18H,6-7H2,1-3H3
• InChIKey: QOMTYDDBSAMVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-5-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2,3-dihydroindol-5-ylboronic acid
• Synonyms: 1-(TERT-BUTOXYCARBONYL)-5-INDOLINEBORONIC ACID

Database IDs

• CAS Number: 352359-11-6

CALCULATED PROPERTIES

• Acid pKa: 8.71678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1757379
• LogD (pH = 7.4): 2.1556568
• Log P: 2.176
• Molar Refractivity: 67.3212 cm^3
• Polarizability: 27.592455 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%