(1-oxo-1,2-dihydroisoquinolin-7-yl)boronic acid

• ChemBase ID: 814123
• Molecular Formular: C9H8BNO3
• Molecular Mass: 188.97572
• Monoisotopic Mass: 189.05972352
• SMILES: B(O)(O)c1cc2c(cc1)cc[nH]c2=O
• Canonical SMILES: OB(c1ccc2c(c1)c(=O)[nH]cc2)O
• InChI: InChI=1S/C9H8BNO3/c12-9-8-5-7(10(13)14)2-1-6(8)3-4-11-9/h1-5,13-14H,(H,11,12)
• InChIKey: YVUAXDZHRDWMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-oxo-1,2-dihydroisoquinolin-7-yl)boronic acid
• IUPAC Traditional name: 1-oxo-2H-isoquinolin-7-ylboronic acid
• Synonyms: 1-oxo-1,2-dihydroisoquinolin-7-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 8.648161
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.325693
• LogD (pH = 7.4): 1.302268
• Log P: 1.326
• Molar Refractivity: 47.9813 cm^3
• Polarizability: 19.162117 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%