(4-bromoquinolin-3-yl)boronic acid

• ChemBase ID: 812442
• Molecular Formular: C9H7BBrNO2
• Molecular Mass: 251.87238
• Monoisotopic Mass: 250.97532087
• SMILES: B(O)(O)c1c(c2c(cccc2)nc1)Br
• Canonical SMILES: OB(c1cnc2c(c1Br)cccc2)O
• InChI: InChI=1S/C9H7BBrNO2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5,13-14H
• InChIKey: MJWHSJOTPNCANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 745784-06-9

CALCULATED PROPERTIES

• Acid pKa: 8.192776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5198684
• LogD (pH = 7.4): 2.45642
• Log P: 2.521
• Molar Refractivity: 52.1476 cm^3
• Polarizability: 22.876047 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%