(isoquinolin-5-yl)boronic acid

• ChemBase ID: 57217
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: c1ccc2c(c1B(O)O)ccnc2
• Canonical SMILES: OB(c1cccc2c1ccnc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
• InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-5-yl)boronic acid
• IUPAC Traditional name: isoquinolin-5-ylboronic acid
• Synonyms: 5-Boronoisoquinoline; Isoquinoline-5-boronic acid 97%; Isoquinolin-5-ylboronic acid; 5-Isoquinolineboronic acid; Isoquinoline-5-boronic acid; 5-异喹啉硼酸; 异喹啉-5-硼酸

Database IDs

• CAS Number: 371766-08-4
• MDL Number: MFCD03839356
• PubChem SID: 162061980
• PubChem CID: 599474

CALCULATED PROPERTIES

• Acid pKa: 8.615448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.305292
• LogD (pH = 7.4): 1.3042399
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.173021 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-188 °C; 186-188°C; 204-206°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8BNO2

DETAILS

Sigma Aldrich - 686867

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle