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

• ChemBase ID: 51673
• Molecular Formular: C7H3ClFIN2
• Molecular Mass: 296.4679932
• Monoisotopic Mass: 295.90135201
• SMILES: c1(cnc2c(c1Cl)c(c[nH]2)I)F
• Canonical SMILES: Fc1cnc2c(c1Cl)c(I)c[nH]2
• InChI: InChI=1S/C7H3ClFIN2/c8-6-3(9)1-11-7-5(6)4(10)2-12-7/h1-2H,(H,11,12)
• InChIKey: GQIXDQQTKUFJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228665-90-4
• MDL Number: MFCD16628257
• PubChem SID: 162056436
• PubChem CID: 49761627

CALCULATED PROPERTIES

• Polarizability: 21.008709 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.974373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.897487
• LogD (pH = 7.4): 2.8974874
• Log P: 2.8974886
• Molar Refractivity: 53.3239 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H3ClFIN2

DETAILS

Sigma Aldrich - ADE001065

Other Notes
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