(quinolin-2-yl)boronic acid

• ChemBase ID: 92327
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: n1c(ccc2ccccc12)B(O)O
• Canonical SMILES: OB(c1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6,12-13H
• InChIKey: DWHCQRBWSBKHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-2-yl)boronic acid
• IUPAC Traditional name: quinolin-2-ylboronic acid
• Synonyms: 2-Boronoquinoline; Quinoline-2-boronic acid

Database IDs

• CAS Number: 745784-12-7
• MDL Number: MFCD03095375
• PubChem SID: 162079025
• PubChem CID: 22173501

CALCULATED PROPERTIES

• Acid pKa: 8.067548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4265912
• LogD (pH = 7.4): 2.3436053
• Log P: 2.4278
• Molar Refractivity: 44.8383 cm^3
• Polarizability: 20.184458 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon

Product Information

• Purity: 98%