tert-butyl 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase ID: 50631
• Molecular Formular: C12H11BrClIN2O2
• Molecular Mass: 457.48941
• Monoisotopic Mass: 455.87371528
• SMILES: c1(nc(c2c(c1)c(cn2C(=O)OC(C)(C)C)I)Cl)Br
• Canonical SMILES: Brc1nc(Cl)c2c(c1)c(I)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H11BrClIN2O2/c1-12(2,3)19-11(18)17-5-7(15)6-4-8(13)16-10(14)9(6)17/h4-5H,1-3H3
• InChIKey: BCJCEPFJUXGZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-7-chloro-3-iodopyrrolo[2,3-c]pyridine-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine-1-carboxylate; tert-Butyl 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine-1-carboxylate

Database IDs

• CAS Number: 1198096-54-6
• MDL Number: MFCD13176643
• PubChem SID: 162055394
• PubChem CID: 46737907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5748363
• LogD (pH = 7.4): 4.5748363
• Log P: 4.5748363
• Molar Refractivity: 87.3807 cm^3
• Polarizability: 34.810272 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): C12H11BrClIN2O2

DETAILS

Sigma Aldrich - ADE001028

Other Notes
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