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

• ChemBase ID: 71003
• Molecular Formular: C7H4FIN2
• Molecular Mass: 262.0229332
• Monoisotopic Mass: 261.94032436
• SMILES: c12c(ccc(n1)F)c(c[nH]2)I
• Canonical SMILES: Fc1ccc2c(n1)[nH]cc2I
• InChI: InChI=1S/C7H4FIN2/c8-6-2-1-4-5(9)3-10-7(4)11-6/h1-3H,(H,10,11)
• InChIKey: UQLFCESQBDYRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-Fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1190319-92-6
• MDL Number: MFCD12962584
• PubChem SID: 162036711
• PubChem CID: 53413079

CALCULATED PROPERTIES

• Acid pKa: 13.8267145
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6873746
• LogD (pH = 7.4): 2.6873744
• Log P: 2.6873746
• Molar Refractivity: 49.5338 cm^3
• Polarizability: 18.968313 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+%