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

• ChemBase ID: 288615
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: Ic1[nH]c2c(c1)c(ccn2)Br
• Canonical SMILES: Ic1cc2c([nH]1)nccc2Br
• InChI: InChI=1S/C7H4BrIN2/c8-5-1-2-10-7-4(5)3-6(9)11-7/h1-3H,(H,10,11)
• InChIKey: XYODINKLTLGRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260879-70-6
• MDL Number: MFCD12923116
• PubChem SID: 180674146
• PubChem CID: 69001566

CALCULATED PROPERTIES

• Acid pKa: 12.810122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9846337
• LogD (pH = 7.4): 2.9850476
• Log P: 2.9850545
• Molar Refractivity: 54.2244 cm^3
• Polarizability: 22.250053 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%