3-bromo-5-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 18919
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c12c(cc(cn1)I)c(c[nH]2)Br
• Canonical SMILES: Ic1cnc2c(c1)c(Br)c[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-6-3-11-7-5(6)1-4(9)2-10-7/h1-3H,(H,10,11)
• InChIKey: GZXKNOUITBDEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-5-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-5-iodo-1H-pyrrolo[2,3-b]pyridine; 3-Bromo-5-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 900514-06-9
• MDL Number: MFCD08457788
• PubChem SID: 160982226
• PubChem CID: 24229218

CALCULATED PROPERTIES

• Acid pKa: 13.9351845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9193728
• LogD (pH = 7.4): 2.919493
• Log P: 2.9194946
• Molar Refractivity: 55.9255 cm^3
• Polarizability: 22.197016 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H4BrIN2

DETAILS

Sigma Aldrich - ADE000897

Other Notes
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