(isoquinolin-8-yl)boronic acid

• ChemBase ID: 90428
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: n1cc2c(cccc2cc1)B(O)O
• Canonical SMILES: OB(c1cccc2c1cncc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-4-5-11-6-8(7)9/h1-6,12-13H
• InChIKey: RKCMKNFWHLIGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isoquinolin-8-yl)boronic acid
• IUPAC Traditional name: isoquinolin-8-ylboronic acid
• Synonyms: 8-Boronoisoquinoline; Isoquinoline-8-boronic acid; 8-Isoquinolineboronic acid

Database IDs

• CAS Number: 721401-43-0
• MDL Number: MFCD11044913
• PubChem SID: 162077237
• PubChem CID: 44119670

CALCULATED PROPERTIES

• Acid pKa: 8.543137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3270826
• LogD (pH = 7.4): 1.3000578
• Log P: 1.3301
• Molar Refractivity: 44.8968 cm^3
• Polarizability: 20.174084 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95+%; 97%