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

• ChemBase ID: 43726
• Molecular Formular: C12H13BrN2O2
• Molecular Mass: 297.14782
• Monoisotopic Mass: 296.01603967
• SMILES: n1(c2c(c(c1)Br)cccn2)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cn(c2c1cccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
• InChIKey: LRMPSYYFDWATPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromopyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; tert-Butyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; 3-Bromo-1H-pyrrolo[2,3-b]pyridine, N-BOC protected

Database IDs

• CAS Number: 226085-17-2
• MDL Number: MFCD08689737
• PubChem SID: 162048489
• PubChem CID: 21669154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9836078
• LogD (pH = 7.4): 2.98361
• Log P: 2.98361
• Molar Refractivity: 67.2625 cm^3
• Polarizability: 26.736013 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%