(1H-indol-7-yl)boronic acid

• ChemBase ID: 78019
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: [nH]1ccc2cccc(c12)B(O)O
• Canonical SMILES: OB(c1cccc2c1[nH]cc2)O
• InChI: InChI=1S/C8H8BNO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10-12H
• InChIKey: HABOMNOJYJNVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-7-yl)boronic acid
• IUPAC Traditional name: 1H-indol-7-ylboronic acid
• Synonyms: 7-Borono-1H-Indole; 1H-Indole-7-boronic acid

Database IDs

• CAS Number: 210889-31-9
• MDL Number: MFCD07787388
• PubChem SID: 162042854
• PubChem CID: 2763287

CALCULATED PROPERTIES

• Acid pKa: 8.572158
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7408344
• LogD (pH = 7.4): 1.713072
• Log P: 1.7412
• Molar Refractivity: 41.69 cm^3
• Polarizability: 18.76278 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon