(4-chloroquinolin-3-yl)boronic acid

• ChemBase ID: 812443
• Molecular Formular: C9H7BClNO2
• Molecular Mass: 207.42138
• Monoisotopic Mass: 207.02583655
• SMILES: B(O)(O)c1c(c2c(cccc2)nc1)Cl
• Canonical SMILES: OB(c1cnc2c(c1Cl)cccc2)O
• InChI: InChI=1S/C9H7BClNO2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5,13-14H
• InChIKey: RCOYQAVBYWNJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloroquinolin-3-yl)boronic acid
• IUPAC Traditional name: 4-chloroquinolin-3-ylboronic acid
• Synonyms: 4-CHLOROQUINOLINE-3-BORONIC ACID

Database IDs

• CAS Number: 745784-09-2

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2457583
• LogD (pH = 7.4): 2.1756818
• Log P: 2.2472
• Molar Refractivity: 49.3296 cm^3
• Polarizability: 22.034 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.144986
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Purity: 98%