(isoquinolin-6-yl)boronic acid

• ChemBase ID: 90427
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: B(c1cc2ccncc2cc1)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)ccnc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-2-1-8-6-11-4-3-7(8)5-9/h1-6,12-13H
• InChIKey: OBUOMTRFSCUDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-6-yl)boronic acid
• IUPAC Traditional name: isoquinolin-6-ylboronic acid
• Synonyms: 6-Boronoisoquinoline; Isoquinoline-6-boronic acid; Isoquinolin-6-ylboronic acid

Database IDs

• CAS Number: 899438-92-7
• MDL Number: MFCD10697418
• PubChem SID: 162077236
• PubChem CID: 44119669

CALCULATED PROPERTIES

• Acid pKa: 8.720081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3256097
• LogD (pH = 7.4): 1.3098525
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.172958 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%