(1-acetyl-2,3-dihydro-1H-indol-5-yl)boronic acid

• ChemBase ID: 802020
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(O)(O)c1cc2CCN(c2cc1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)B(O)O
• InChI: InChI=1S/C10H12BNO3/c1-7(13)12-5-4-8-6-9(11(14)15)2-3-10(8)12/h2-3,6,14-15H,4-5H2,1H3
• InChIKey: IERYXDICIURWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-acetyl-2,3-dihydro-1H-indol-5-yl)boronic acid
• IUPAC Traditional name: 1-acetyl-2,3-dihydroindol-5-ylboronic acid
• Synonyms: (1-ACETYL-2,3-DIHYDRO-1H-INDOL-5-YL)BORONIC ACID

Database IDs

• CAS Number: 905971-97-3

CALCULATED PROPERTIES

• Acid pKa: 8.750577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7166575
• LogD (pH = 7.4): 0.69804746
• Log P: 0.7169
• Molar Refractivity: 51.892 cm^3
• Polarizability: 21.371332 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%