(1H-indol-4-yl)boronic acid

• ChemBase ID: 65858
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: c1ccc2c(c1B(O)O)cc[nH]2
• Canonical SMILES: OB(c1cccc2c1cc[nH]2)O
• InChI: InChI=1S/C8H8BNO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10-12H
• InChIKey: USJUQEVUEBCLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-yl)boronic acid
• IUPAC Traditional name: 1H-indol-4-ylboronic acid
• Synonyms: 1H-Indol-4-ylboronic acid; 4-Borono-1H-indole; 1H-Indole-4-boronic acid; 4-Boronoindole; Indole-4-boronic acid; B-1H-Indol-4-ylboronic Acid; 1H-Indol-4-ylboronic Acid; (1H-Indol-4-yl)boronic Acid; (4-Indolyl)boronic Acid; Indole-4-boronic Acid; 吲哚-4-硼酸

Database IDs

• CAS Number: 220465-43-0
• MDL Number: MFCD03095175
• PubChem SID: 162031597
• PubChem CID: 2763173

CALCULATED PROPERTIES

• Acid pKa: 8.598912
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7408562
• LogD (pH = 7.4): 1.7147021
• Log P: 1.7412
• Molar Refractivity: 41.69 cm^3
• Polarizability: 18.765385 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 433°C
• Density: 1.33

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - I577750

An arylboronic acid-based fluorescent biosensor.

REFERENCES

• Li, M. et al.: J. Mol. Model., 14, 441 (2008)