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

• ChemBase ID: 289587
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: Ic1cc2cc(Cl)cnc2[nH]1
• Canonical SMILES: Clc1cnc2c(c1)cc([nH]2)I
• InChI: InChI=1S/C7H4ClIN2/c8-5-1-4-2-6(9)11-7(4)10-3-5/h1-3H,(H,10,11)
• InChIKey: XQTIYPWICKQJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260848-49-4
• PubChem SID: 180675118
• PubChem CID: 57345827

CALCULATED PROPERTIES

• Acid pKa: 13.276158
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.777427
• LogD (pH = 7.4): 2.7774954
• Log P: 2.7774968
• Molar Refractivity: 51.4064 cm^3
• Polarizability: 21.147734 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%