(1-chloroisoquinolin-6-yl)boronic acid

• ChemBase ID: 814369
• Molecular Formular: C9H7BClNO2
• Molecular Mass: 207.42138
• Monoisotopic Mass: 207.02583655
• SMILES: B(O)(O)c1ccc2c(c1)ccnc2Cl
• Canonical SMILES: OB(c1ccc2c(c1)ccnc2Cl)O
• InChI: InChI=1S/C9H7BClNO2/c11-9-8-2-1-7(10(13)14)5-6(8)3-4-12-9/h1-5,13-14H
• InChIKey: MPCIGBKCHAHPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloroisoquinolin-6-yl)boronic acid
• IUPAC Traditional name: 1-chloroisoquinolin-6-ylboronic acid
• Synonyms: 1-chloroisoquinolin-6-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 8.6354475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.218483
• LogD (pH = 7.4): 2.1943817
• Log P: 2.2188
• Molar Refractivity: 50.7629 cm^3
• Polarizability: 22.075928 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%