(1H-indol-3-yl)boronic acid

• ChemBase ID: 797352
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: B(O)(O)c1c[nH]c2c1cccc2
• Canonical SMILES: OB(c1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C8H8BNO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10-12H
• InChIKey: PTTHBZMGHRDZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-yl)boronic acid
• IUPAC Traditional name: 1H-indol-3-ylboronic acid
• Synonyms: Indole-3-boronic acid

Database IDs

• CAS Number: 741253-05-4

CALCULATED PROPERTIES

• Acid pKa: 8.533758
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7408005
• LogD (pH = 7.4): 1.7105606
• Log P: 1.7412
• Molar Refractivity: 41.69 cm^3
• Polarizability: 18.76802 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%