(1-oxo-1,2-dihydroisoquinolin-6-yl)boronic acid

• ChemBase ID: 814122
• Molecular Formular: C9H8BNO3
• Molecular Mass: 188.97572
• Monoisotopic Mass: 189.05972352
• SMILES: B(O)(O)c1ccc2c(c1)cc[nH]c2=O
• Canonical SMILES: OB(c1ccc2c(c1)cc[nH]c2=O)O
• InChI: InChI=1S/C9H8BNO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,13-14H,(H,11,12)
• InChIKey: OZPWJSUCIZROJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-oxo-1,2-dihydroisoquinolin-6-yl)boronic acid
• IUPAC Traditional name: 1-oxo-2H-isoquinolin-6-ylboronic acid
• Synonyms: 1-oxo-1,2-dihydroisoquinolin-6-ylboronic acid

Database IDs

• CAS Number: 376584-82-6

CALCULATED PROPERTIES

• Acid pKa: 8.565936
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3256291
• LogD (pH = 7.4): 1.2974799
• Log P: 1.326
• Molar Refractivity: 47.9813 cm^3
• Polarizability: 19.162481 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%