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

• ChemBase ID: 51679
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: c1(c(nc2c(c1)cc[nH]2)I)F
• Canonical SMILES: Fc1cc2cc[nH]c2nc1I
• InChI: InChI=1S/C7H4FIN2/c8-5-3-4-1-2-10-7(4)11-6(5)9/h1-3H,(H,10,11)
• InChIKey: AVANIMKSNTZKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Fluoro-6-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228665-63-1
• MDL Number: MFCD16628262
• PubChem SID: 162056442
• PubChem CID: 49761633

CALCULATED PROPERTIES

• Acid pKa: 15.1890745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3260314
• LogD (pH = 7.4): 2.3260314
• Log P: 2.3260314
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 19.052847 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): C7H4FIN2

DETAILS

Sigma Aldrich - ADE001071

Other Notes
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