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

• ChemBase ID: 23839
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c1(cnc2c(c1)[nH]cc2I)Br
• Canonical SMILES: Brc1cnc2c(c1)[nH]cc2I
• InChI: InChI=1S/C7H4BrIN2/c8-4-1-6-7(11-2-4)5(9)3-10-6/h1-3,10H
• InChIKey: CCIGMKZMJLMLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956485-60-2
• MDL Number: MFCD09763666
• PubChem SID: 160987146
• PubChem CID: 24229259

CALCULATED PROPERTIES

• Acid pKa: 12.776501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9377875
• LogD (pH = 7.4): 2.9378798
• Log P: 2.937883
• Molar Refractivity: 55.6009 cm^3
• Polarizability: 22.781595 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

• Empirical Formula (Hill Notation): C7H4BrIN2

DETAILS

Sigma Aldrich - ADE000951

Other Notes
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