(quinolin-3-yl)boronic acid hydrochloride

• ChemBase ID: 78473
• Molecular Formular: C9H9BClNO2
• Molecular Mass: 209.43726
• Monoisotopic Mass: 209.04148661
• SMILES: B(c1cc2c(nc1)cccc2)(O)O.Cl
• Canonical SMILES: OB(c1cnc2c(c1)cccc2)O.Cl
• InChI: InChI=1S/C9H8BNO2.ClH/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;/h1-6,12-13H;1H
• InChIKey: BQFQABXCFQWPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: quinolin-3-ylboronic acid hydrochloride
• Synonyms: QUINOLINE-3-BORONIC ACID HYDROCHLORIDE; Quinoline-3-boronic acid hydrochloride; Quinoline-3-boronic acid hydrochloride 97%; 喹啉-3-硼酸盐酸盐

Database IDs

• CAS Number: 850568-71-7
• MDL Number: MFCD06659836
• PubChem SID: 162043240
• PubChem CID: 44118768

CALCULATED PROPERTIES

• Acid pKa: 8.455499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.725628
• LogD (pH = 7.4): 1.69271
• Log P: 1.7292
• Molar Refractivity: 44.5248 cm^3
• Polarizability: 20.18036 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194°C; 190-194°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%; 98%