(quinolin-4-yl)boronic acid

• ChemBase ID: 813283
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: B(O)(O)c1c2c(cccc2)ncc1
• Canonical SMILES: OB(c1ccnc2c1cccc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6,12-13H
• InChIKey: KATIRQRAVXTBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (quinolin-4-yl)boronic acid
• IUPAC Traditional name: quinolin-4-ylboronic acid
• Synonyms: QUINOLINE-4-BORONIC ACID

Database IDs

• CAS Number: 371764-64-6

CALCULATED PROPERTIES

• Acid pKa: 8.48534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7286096
• LogD (pH = 7.4): 1.6950835
• Log P: 1.7292
• Molar Refractivity: 44.5248 cm^3
• Polarizability: 20.18254 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%