tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 290719
• Molecular Formular: C24H36B2N2O6
• Molecular Mass: 470.17444
• Monoisotopic Mass: 470.27594768
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(B3OC(C)(C)C(C)(C)O3)cnc12)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1ncc(c2)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H36B2N2O6/c1-20(2,3)30-19(29)28-14-17(26-33-23(8,9)24(10,11)34-26)16-12-15(13-27-18(16)28)25-31-21(4,5)22(6,7)32-25/h12-14H,1-11H3
• InChIKey: FPUMXGFVYQHELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 942070-54-4
• PubChem SID: 180676250
• PubChem CID: 56737686

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9582
• LogD (pH = 7.4): 5.9582
• Log P: 5.9582
• Molar Refractivity: 118.9499 cm^3
• Polarizability: 51.286297 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%