4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 290050
• Molecular Formular: C11H15BO4S
• Molecular Mass: 254.1104
• Monoisotopic Mass: 254.07841036
• SMILES: O=C(c1cc(B2OC(C)(C)C(C)(C)O2)cs1)O
• Canonical SMILES: OC(=O)c1scc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)7-5-8(9(13)14)17-6-7/h5-6H,1-4H3,(H,13,14)
• InChIKey: ZDNZEHFXGXIPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid; 2-CARBOXYTHIOPHENE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1010836-19-7
• MDL Number: MFCD08064045
• PubChem SID: 180675581
• PubChem CID: 16414244

CALCULATED PROPERTIES

• Acid pKa: 3.332394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0814679
• LogD (pH = 7.4): -0.2927421
• Log P: 3.2389
• Molar Refractivity: 59.8592 cm^3
• Polarizability: 25.075901 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%