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

• ChemBase ID: 50630
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c1(nc(c2c(c1)cc[nH]2)Cl)Br
• Canonical SMILES: Brc1cc2cc[nH]c2c(n1)Cl
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-4-1-2-10-6(4)7(9)11-5/h1-3,10H
• InChIKey: LHURNXZTMAOLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198096-48-8
• MDL Number: MFCD13176642
• PubChem SID: 162055393
• PubChem CID: 46737906

CALCULATED PROPERTIES

• Acid pKa: 13.392728
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6528318
• LogD (pH = 7.4): 2.6528316
• Log P: 2.6528318
• Molar Refractivity: 49.3187 cm^3
• Polarizability: 19.448563 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): C7H4BrClN2

DETAILS

Sigma Aldrich - ADE001027

Other Notes
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