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

• ChemBase ID: 54490
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(c(nc2c(c1)cc[nH]2)I)Cl
• Canonical SMILES: Clc1cc2cc[nH]c2nc1I
• InChI: InChI=1S/C7H4ClIN2/c8-5-3-4-1-2-10-7(4)11-6(5)9/h1-3H,(H,10,11)
• InChIKey: QTYVYZRGDQSFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17171348
• PubChem SID: 162059253
• PubChem CID: 50988837

CALCULATED PROPERTIES

• Acid pKa: 15.147748
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.787374
• LogD (pH = 7.4): 2.7873743
• Log P: 2.7873743
• Molar Refractivity: 52.8156 cm^3
• Polarizability: 21.18342 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): C7H4ClIN2

DETAILS

Sigma Aldrich - ADE001094

Other Notes
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