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

• ChemBase ID: 23810
• Molecular Formular: C12H12BrIN2O2
• Molecular Mass: 423.04435
• Monoisotopic Mass: 421.91268763
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16/h4-6H,1-3H3
• InChIKey: NMRYZNNFHQJPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 5-Bromo-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 5-Bromo-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 928653-81-0
• MDL Number: MFCD08741535
• PubChem SID: 160987117
• PubChem CID: 24229236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9125545
• LogD (pH = 7.4): 3.9125545
• Log P: 3.9125545
• Molar Refractivity: 80.625 cm^3
• Polarizability: 32.110413 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H12BrIN2O2

DETAILS

Sigma Aldrich - ADE000918

Other Notes
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