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

• ChemBase ID: 69148
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: [nH]1cc(c2ccc(nc12)Cl)Br
• Canonical SMILES: Clc1ccc2c(n1)[nH]cc2Br
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-10-7-4(5)1-2-6(9)11-7/h1-3H,(H,10,11)
• InChIKey: RGRPIZFOVAXYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-6-chloro-7-azaindole

Database IDs

• CAS Number: 1190321-08-4
• MDL Number: MFCD12962923
• PubChem SID: 162034877
• PubChem CID: 53412582

CALCULATED PROPERTIES

• Acid pKa: 13.967667
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.814771
• LogD (pH = 7.4): 2.814772
• Log P: 2.814772
• Molar Refractivity: 48.4291 cm^3
• Polarizability: 18.782953 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+%