4-chloro-N-(5-iodopyridin-2-yl)butanamide

• ChemBase ID: 41394
• Molecular Formular: C9H10ClIN2O
• Molecular Mass: 324.54597
• Monoisotopic Mass: 323.95263863
• SMILES: N(c1ncc(I)cc1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cn1)I
• InChI: InChI=1S/C9H10ClIN2O/c10-5-1-2-9(14)13-8-4-3-7(11)6-12-8/h3-4,6H,1-2,5H2,(H,12,13,14)
• InChIKey: VDPISDJJUHBZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(5-iodopyridin-2-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(5-iodopyridin-2-yl)butanamide
• Synonyms: 4-Chloro-N-(5-iodo-2-pyridinyl)butanamide

Database IDs

• MDL Number: MFCD01315195
• PubChem SID: 162046157
• PubChem CID: 2763943

CALCULATED PROPERTIES

• Acid pKa: 12.089937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5794067
• LogD (pH = 7.4): 2.5796914
• Log P: 2.5797036
• Molar Refractivity: 66.6477 cm^3
• Polarizability: 25.146505 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%