1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl]ethan-1-one

• ChemBase ID: 290905
• Molecular Formular: C12H18BNO3
• Molecular Mass: 235.08722
• Monoisotopic Mass: 235.13797384
• SMILES: CC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: CC(=O)n1ccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-9(15)14-7-6-10(8-14)13-16-11(2,3)12(4,5)17-13/h6-8H,1-5H3
• InChIKey: FDBYQQRPZJRMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]ethanone
• Synonyms: 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl)ethanone

Database IDs

• CAS Number: 1174718-91-2
• PubChem SID: 180676436
• PubChem CID: 53217229

CALCULATED PROPERTIES

• Acid pKa: 19.84417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4327
• LogD (pH = 7.4): 2.4327
• Log P: 2.4327
• Molar Refractivity: 59.7422 cm^3
• Polarizability: 25.444223 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%