5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 298126
• Molecular Formular: C11H16BNO3S
• Molecular Mass: 253.12564
• Monoisotopic Mass: 253.09439478
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BNO3S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H2,13,14)
• InChIKey: SQHNPVGOAXWLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide; 5-Carbamoylthiophene-2-boronic acid pinacol ester; 5-氨基甲酰噻吩-2-硼酸频哪酯

Database IDs

• MDL Number: MFCD17215214
• PubChem SID: 180683657
• PubChem CID: 57589940

CALCULATED PROPERTIES

• Acid pKa: 12.863577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2986
• LogD (pH = 7.4): 2.2985985
• Log P: 2.2986
• Molar Refractivity: 60.8413 cm^3
• Polarizability: 25.55495 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%