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

• ChemBase ID: 52842
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c(nc(cc1Br)Cl)[nH]cc2
• Canonical SMILES: Clc1cc(Br)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H4BrClN2/c8-5-3-6(9)11-7-4(5)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: OATRMIWUNLJMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 942920-50-5
• MDL Number: MFCD09880158
• PubChem SID: 162057605
• PubChem CID: 24729595

CALCULATED PROPERTIES

• Acid pKa: 14.544883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8147717
• LogD (pH = 7.4): 2.814772
• Log P: 2.814772
• Molar Refractivity: 48.4291 cm^3
• Polarizability: 18.781332 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%