1-benzoyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

• ChemBase ID: 290906
• Molecular Formular: C17H20BNO3
• Molecular Mass: 297.1566
• Monoisotopic Mass: 297.15362391
• SMILES: O=C(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: O=C(n1ccc(c1)B1OC(C(O1)(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C17H20BNO3/c1-16(2)17(3,4)22-18(21-16)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13/h5-12H,1-4H3
• InChIKey: ODVABAFGSMXFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-benzoyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• Synonyms: Phenyl(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl)methanone

Database IDs

• CAS Number: 1256360-12-9
• PubChem SID: 180676437
• PubChem CID: 53217233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1631
• LogD (pH = 7.4): 4.1631
• Log P: 4.1631
• Molar Refractivity: 80.4127 cm^3
• Polarizability: 33.170166 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%