2-chloro-4-iodo-5-(trifluoromethyl)pyridine

• ChemBase ID: 52702
• Molecular Formular: C6H2ClF3IN
• Molecular Mass: 307.4394596
• Monoisotopic Mass: 306.88725941
• SMILES: c1(cnc(cc1I)Cl)C(F)(F)F
• Canonical SMILES: FC(c1cnc(cc1I)Cl)(F)F
• InChI: InChI=1S/C6H2ClF3IN/c7-5-1-4(11)3(2-12-5)6(8,9)10/h1-2H
• InChIKey: XEEQBBXEZSNIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-4-iodo-5-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-4-iodo-5-(trifluoromethyl)pyridine; 2-Chloro-5-(trifluoromethyl)-4-iodopyridine

Database IDs

• CAS Number: 505084-55-9
• MDL Number: MFCD01862099
• PubChem SID: 162057465
• PubChem CID: 2773791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.386588
• LogD (pH = 7.4): 3.386588
• Log P: 3.386588
• Molar Refractivity: 49.1034 cm^3
• Polarizability: 18.403852 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Tan Solid
• Melting Point: 126-128°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - C367325

2-Chloro-4-iodo-5-(trifluoromethyl)pyridine is used in preparation of pyridine-2,4-diamine derivatives as FAK inhibitors for the treatment of arthritis, inflammatory and immune disorders.

REFERENCES

• Lide, D., et al.: J. Chem. Phys., 29, 914 (1958)
• Giovannini, E., et al.: Helv. Chim. Acta, 42, 1142 (1958)