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

• ChemBase ID: 18920
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c12c(cc(cn1)Cl)c(c[nH]2)I
• Canonical SMILES: Clc1cnc2c(c1)c(I)c[nH]2
• InChI: InChI=1S/C7H4ClIN2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
• InChIKey: LZTOGEVTAZHIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-3-iodo-7-azaindole

Database IDs

• CAS Number: 900514-08-1
• MDL Number: MFCD08457790
• PubChem SID: 160982227
• PubChem CID: 24229220

CALCULATED PROPERTIES

• Acid pKa: 13.935677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7547228
• LogD (pH = 7.4): 2.7547858
• Log P: 2.7547865
• Molar Refractivity: 53.1075 cm^3
• Polarizability: 21.0933 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-229°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H4ClIN2

DETAILS

Sigma Aldrich - ADE000899

Other Notes
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