(isoquinolin-4-yl)boronic acid hydrochloride

• ChemBase ID: 812439
• Molecular Formular: C9H9BClNO2
• Molecular Mass: 209.43726
• Monoisotopic Mass: 209.04148661
• SMILES: Cl.B(O)(O)c1c2c(cccc2)cnc1
• Canonical SMILES: OB(c1cncc2c1cccc2)O.Cl
• InChI: InChI=1S/C9H8BNO2.ClH/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h1-6,12-13H;1H
• InChIKey: KVBIOGMRHMKPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-4-yl)boronic acid hydrochloride
• IUPAC Traditional name: isoquinolin-4-ylboronic acid hydrochloride
• Synonyms: ISOQUINOLINE-4-BORONIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 677702-23-7

CALCULATED PROPERTIES

• Acid pKa: 8.288253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3088982
• LogD (pH = 7.4): 1.2771883
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.17581 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%