(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)boronic acid

• ChemBase ID: 815458
• Molecular Formular: C9H10BNO3
• Molecular Mass: 190.9916
• Monoisotopic Mass: 191.07537359
• SMILES: B(O)(O)c1ccc2c(c1)CCNC2=O
• Canonical SMILES: OB(c1ccc2c(c1)CCNC2=O)O
• InChI: InChI=1S/C9H10BNO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-2,5,13-14H,3-4H2,(H,11,12)
• InChIKey: WBRWWAFNHQVTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)boronic acid
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2H-isoquinolin-6-ylboronic acid
• Synonyms: 1-oxo-1,2,3,4-tetrahydroisoquinolin-6-ylboronic acid

Database IDs

• CAS Number: 376584-81-5

CALCULATED PROPERTIES

• Acid pKa: 8.584164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.51874423
• LogD (pH = 7.4): 0.49171606
• Log P: 0.5191
• Molar Refractivity: 47.8882 cm^3
• Polarizability: 19.336409 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%