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

• ChemBase ID: 67936
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: [nH]1cc(c2c(ccnc12)Br)I
• Canonical SMILES: Brc1ccnc2c1c(I)c[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-4-1-2-10-7-6(4)5(9)3-11-7/h1-3H,(H,10,11)
• InChIKey: HBIIPYGVYOJSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000340-34-0
• MDL Number: MFCD09880123
• PubChem SID: 162033671
• PubChem CID: 24729561

CALCULATED PROPERTIES

• Acid pKa: 13.463328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9191158
• LogD (pH = 7.4): 2.9194894
• Log P: 2.9194946
• Molar Refractivity: 55.9255 cm^3
• Polarizability: 22.197842 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%