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

• ChemBase ID: 63260
• Molecular Formular: C18H25BN2O4
• Molecular Mass: 344.2131
• Monoisotopic Mass: 344.19073769
• SMILES: O1C(C)(C)C(C)(OB1c1cn(C(=O)OC(C)(C)C)c2c1cccn2)C
• Canonical SMILES: O=C(n1cc(c2c1nccc2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
• InChIKey: FWSVXYOMGFESAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942070-47-5
• MDL Number: MFCD12407268
• PubChem SID: 162028999
• PubChem CID: 53217196

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.104397
• LogD (pH = 7.4): 4.1044
• Log P: 4.1044
• Molar Refractivity: 89.2948 cm^3
• Polarizability: 37.60564 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%