2-chloro-N-(5-iodopyridin-2-yl)acetamide

• ChemBase ID: 41881
• Molecular Formular: C7H6ClIN2O
• Molecular Mass: 296.49281
• Monoisotopic Mass: 295.9213385
• SMILES: N(c1ncc(I)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cn1)I
• InChI: InChI=1S/C7H6ClIN2O/c8-3-7(12)11-6-2-1-5(9)4-10-6/h1-2,4H,3H2,(H,10,11,12)
• InChIKey: ZKTOQFJFYRFCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-iodopyridin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-iodopyridin-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-iodo-2-pyridinyl)acetamide

Database IDs

• MDL Number: MFCD01315229
• PubChem SID: 162046644
• PubChem CID: 2764167

CALCULATED PROPERTIES

• Acid pKa: 11.81535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0537488
• LogD (pH = 7.4): 2.0540102
• Log P: 2.0540295
• Molar Refractivity: 57.1933 cm^3
• Polarizability: 21.56609 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%