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

• ChemBase ID: 290718
• Molecular Formular: C18H24BBrN2O4
• Molecular Mass: 423.10916
• Monoisotopic Mass: 422.10124966
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)cnc12)OC(C)(C)C
• Canonical SMILES: Brc1cnc2c(c1)c(cn2C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H24BBrN2O4/c1-16(2,3)24-15(23)22-10-13(12-8-11(20)9-21-14(12)22)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3
• InChIKey: SDQGAPHZJCNKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1025719-14-5
• PubChem SID: 180676249
• PubChem CID: 56737685

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8962
• LogD (pH = 7.4): 4.8962
• Log P: 4.8962
• Molar Refractivity: 96.9176 cm^3
• Polarizability: 40.38415 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%