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

• ChemBase ID: 63424
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: [nH]1c(I)cc2c(Cl)ccnc12
• Canonical SMILES: Ic1cc2c([nH]1)nccc2Cl
• InChI: InChI=1S/C7H4ClIN2/c8-5-1-2-10-7-4(5)3-6(9)11-7/h1-3H,(H,10,11)
• InChIKey: PNYLOXIZBXVOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-2-iodo-7-azaindole

Database IDs

• CAS Number: 940948-29-8
• MDL Number: MFCD11046228
• PubChem SID: 162029163
• PubChem CID: 45790308

CALCULATED PROPERTIES

• Acid pKa: 12.569324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7770514
• LogD (pH = 7.4): 2.7774885
• Log P: 2.7774968
• Molar Refractivity: 51.4064 cm^3
• Polarizability: 21.156002 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: >95%; 95+%; 97%