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

• ChemBase ID: 22306
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: c12c(cc(cn1)F)c(c[nH]2)I
• Canonical SMILES: Fc1cnc2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C7H4FIN2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
• InChIKey: SKGPKXOWCGPCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 900514-10-5
• MDL Number: MFCD08688599
• PubChem SID: 160985613
• PubChem CID: 24229225

CALCULATED PROPERTIES

• Acid pKa: 14.017662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2934344
• LogD (pH = 7.4): 2.2934437
• Log P: 2.293444
• Molar Refractivity: 48.5191 cm^3
• Polarizability: 18.970552 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

• Purity: 97%
• Empirical Formula (Hill Notation): C7H4FIN2

DETAILS

Sigma Aldrich - ADE000905

Other Notes
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