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

• ChemBase ID: 51660
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c1(cnc2c(c1)cc([nH]2)CC)Br
• Canonical SMILES: CCc1cc2c([nH]1)ncc(c2)Br
• InChI: InChI=1S/C9H9BrN2/c1-2-8-4-6-3-7(10)5-11-9(6)12-8/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: LEBUTEDILHIQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1222533-88-1; 1228666-29-2
• MDL Number: MFCD16628246
• PubChem SID: 162056423
• PubChem CID: 49761614

CALCULATED PROPERTIES

• Acid pKa: 15.501489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7120976
• LogD (pH = 7.4): 2.712627
• Log P: 2.7126338
• Molar Refractivity: 52.2367 cm^3
• Polarizability: 20.3186 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9BrN2

DETAILS

Sigma Aldrich - ADE001051

Other Notes
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