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

• ChemBase ID: 43823
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c([nH]cc1Br)nccc2Cl
• Canonical SMILES: Clc1ccnc2c1c(Br)c[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-4-3-11-7-6(4)5(9)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: QLGXTRWCWHBPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-4-chloro-7-azaindole; 3-Bromo-4-chloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1000340-39-5
• MDL Number: MFCD09880132
• PubChem SID: 162048586
• PubChem CID: 24729570

CALCULATED PROPERTIES

• Acid pKa: 13.138269
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5941722
• LogD (pH = 7.4): 2.5945888
• Log P: 2.5945947
• Molar Refractivity: 47.3678 cm^3
• Polarizability: 18.740456 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 215 °C; 214-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%