6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 292654
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: Clc1c[nH]c2c1ccc(Br)n2
• Canonical SMILES: Brc1ccc2c(n1)[nH]cc2Cl
• InChI: InChI=1S/C7H4BrClN2/c8-6-2-1-4-5(9)3-10-7(4)11-6/h1-3H,(H,10,11)
• InChIKey: JSXYRZQDDWATNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-Bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1190321-31-3
• PubChem SID: 180678185
• PubChem CID: 53413030

CALCULATED PROPERTIES

• Acid pKa: 13.875588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8001149
• LogD (pH = 7.4): 2.8001165
• Log P: 2.8001168
• Molar Refractivity: 48.21 cm^3
• Polarizability: 18.789845 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%