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

• ChemBase ID: 63145
• Molecular Formular: C13H14BrClN2O2
• Molecular Mass: 345.61946
• Monoisotopic Mass: 343.99271738
• SMILES: c1c(Br)cc2c(CCl)cn(C(=O)OC(C)(C)C)c2n1
• Canonical SMILES: ClCc1cn(c2c1cc(Br)cn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)17-7-8(5-15)10-4-9(14)6-16-11(10)17/h4,6-7H,5H2,1-3H3
• InChIKey: SHRIZQSBVKMZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1234616-42-2
• MDL Number: MFCD17015935
• PubChem SID: 162028884
• PubChem CID: 66521720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.570852
• LogD (pH = 7.4): 3.570852
• Log P: 3.570852
• Molar Refractivity: 77.1294 cm^3
• Polarizability: 30.458834 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%