tert-butyl 4-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 294930
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: O=C(n1ccc2c(Br)ccnc12)OC(C)(C)C
• Canonical SMILES: O=C(n1ccc2c1nccc2Br)OC(C)(C)C
• InChI: InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4-7H,1-3H3
• InChIKey: XIWJCGZCLBMYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 4-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 1228014-35-4
• PubChem SID: 180680461
• PubChem CID: 58298320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9836092
• LogD (pH = 7.4): 2.98361
• Log P: 2.98361
• Molar Refractivity: 67.2625 cm^3
• Polarizability: 26.733992 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%