(5-acetylthiophen-3-yl)boronic acid

• ChemBase ID: 806172
• Molecular Formular: C6H7BO3S
• Molecular Mass: 169.99398
• Monoisotopic Mass: 170.02089548
• SMILES: C(=O)(C)c1scc(c1)B(O)O
• Canonical SMILES: OB(c1csc(c1)C(=O)C)O
• InChI: InChI=1S/C6H7BO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3,9-10H,1H3
• InChIKey: ABXWZNDYRCDJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetylthiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-acetylthiophen-3-ylboronic acid
• Synonyms: 1-[4-(DIHYDROXYBORANYL)THIOPHEN-2-YL]ETHAN-1-ONE

Database IDs

• CAS Number: 942190-74-1

CALCULATED PROPERTIES

• Acid pKa: 8.312627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77023554
• LogD (pH = 7.4): 0.72104836
• Log P: 0.7709
• Molar Refractivity: 37.8962 cm^3
• Polarizability: 16.018105 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%