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

• ChemBase ID: 42591
• Molecular Formular: C7H7IN2O
• Molecular Mass: 262.04775
• Monoisotopic Mass: 261.96031085
• SMILES: N(c1ncc(I)cc1)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)I
• InChI: InChI=1S/C7H7IN2O/c1-5(11)10-7-3-2-6(8)4-9-7/h2-4H,1H3,(H,9,10,11)
• InChIKey: KUSIBMGCSKLUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-iodopyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-iodopyridin-2-yl)acetamide
• Synonyms: N-(5-Iodo-2-pyridinyl)acetamide; N-(5-iodo-2-pyridinyl)acetamide; 2-Acetamido-5-iodopyridine; 2-ACETYLAMINO-5-IODOPYRIDINE

Database IDs

• CAS Number: 66131-78-0
• MDL Number: MFCD01315262
• PubChem SID: 162047354
• PubChem CID: 1488682

CALCULATED PROPERTIES

• Acid pKa: 12.152739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5163853
• LogD (pH = 7.4): 1.5166746
• Log P: 1.5166857
• Molar Refractivity: 52.4401 cm^3
• Polarizability: 19.609905 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%