5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 65182
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c1(cnc2[nH]ccc2c1Cl)Br
• Canonical SMILES: Brc1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: FMDQNRHKEYTVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 876343-82-7
• MDL Number: MFCD11046240
• PubChem SID: 162030921
• PubChem CID: 45789788

CALCULATED PROPERTIES

• Acid pKa: 14.256148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5945404
• LogD (pH = 7.4): 2.594594
• Log P: 2.5945947
• Molar Refractivity: 47.3678 cm^3
• Polarizability: 18.750391 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

• Purity: 95+%