(quinolin-6-yl)boronic acid hydrochloride

• ChemBase ID: 73468
• Molecular Formular: C9H9BClNO2
• Molecular Mass: 209.43726
• Monoisotopic Mass: 209.04148661
• SMILES: B(c1cc2c(cc1)nccc2)(O)O.Cl
• Canonical SMILES: OB(c1ccc2c(c1)cccn2)O.Cl
• InChI: InChI=1S/C9H8BNO2.ClH/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;/h1-6,12-13H;1H
• InChIKey: XEUWKJJLVYUQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-6-yl)boronic acid hydrochloride
• IUPAC Traditional name: quinolin-6-ylboronic acid hydrochloride
• Synonyms: Quinoline-6-boronic acid hydrochloride; Quinoline-6-boronic acid hydrochloride; 6-硼酸喹啉盐酸盐

Database IDs

• MDL Number: MFCD11101398
• PubChem SID: 162104356
• PubChem CID: 44119111

CALCULATED PROPERTIES

• Acid pKa: 8.781072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7186092
• LogD (pH = 7.4): 1.7114555
• Log P: 1.7292
• Molar Refractivity: 44.5248 cm^3
• Polarizability: 20.177109 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%