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

• ChemBase ID: 71389
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c([nH]cc1Cl)nccc2Br
• Canonical SMILES: Clc1c[nH]c2c1c(Br)ccn2
• InChI: InChI=1S/C7H4BrClN2/c8-4-1-2-10-7-6(4)5(9)3-11-7/h1-3H,(H,10,11)
• InChIKey: NTAZESWKVUMQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943323-92-0
• MDL Number: MFCD11046241
• PubChem SID: 162036979
• PubChem CID: 45790298

CALCULATED PROPERTIES

• Acid pKa: 13.2702675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5942943
• LogD (pH = 7.4): 2.5945904
• Log P: 2.5945947
• Molar Refractivity: 47.3678 cm^3
• Polarizability: 18.743599 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 228 °C; 227-228°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 95+%; 97%