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

• ChemBase ID: 54489
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c1(cnc2c(c1)cc([nH]2)I)Br
• Canonical SMILES: Brc1cnc2c(c1)cc([nH]2)I
• InChI: InChI=1S/C7H4BrIN2/c8-5-1-4-2-6(9)11-7(4)10-3-5/h1-3H,(H,10,11)
• InChIKey: XLGARLVBAUBSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1111638-02-8
• MDL Number: MFCD18374130
• PubChem SID: 162059252
• PubChem CID: 50987379

CALCULATED PROPERTIES

• Acid pKa: 13.339453
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9849339
• LogD (pH = 7.4): 2.9850526
• Log P: 2.9850545
• Molar Refractivity: 54.2244 cm^3
• Polarizability: 22.250002 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): C7H4BrIN2

DETAILS

Sigma Aldrich - ADE001093

Other Notes
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