(quinolin-6-yl)boronic acid

• ChemBase ID: 57211
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: c1(ccc2c(c1)cccn2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12-13H
• InChIKey: JLOLSBLXNMVKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-6-yl)boronic acid
• IUPAC Traditional name: quinolin-6-ylboronic acid
• Synonyms: Quinolin-6-ylboronic acid; Quinoline-6-boronic acid; Quinoline-6-boronic acid; 喹啉-6-硼酸

Database IDs

• CAS Number: 376581-24-7
• MDL Number: MFCD03093100
• PubChem SID: 162061974
• PubChem CID: 4192671

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: 106-109°C; 106-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon/Keep Cold
• 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: 97%; 98%