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

• ChemBase ID: 65658
• Molecular Formular: C7H3BrClIN2
• Molecular Mass: 357.37359
• Monoisotopic Mass: 355.82128579
• SMILES: c1(nc(c2c(c1)c(c[nH]2)I)Cl)Br
• Canonical SMILES: Brc1nc(Cl)c2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C7H3BrClIN2/c8-5-1-3-4(10)2-11-6(3)7(9)12-5/h1-2,11H
• InChIKey: KPXPLYILWAAZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 5-bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 5-Bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine; 5-Bromo-7-chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine

Database IDs

• MDL Number: MFCD20487028
• PubChem SID: 162031397
• PubChem CID: 50988843

CALCULATED PROPERTIES

• Acid pKa: 12.066929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5817761
• LogD (pH = 7.4): 3.5817673
• Log P: 3.5817764
• Molar Refractivity: 62.6812 cm^3
• Polarizability: 24.885553 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H3BrClIN2

DETAILS

Sigma Aldrich - ADE001129

Other Notes
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