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

• ChemBase ID: 42095
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: N(c1ncc(Cl)cc1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C9H10Cl2N2O/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: GGIORPWZMAUTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664609
• PubChem SID: 162046858
• PubChem CID: 2764264

CALCULATED PROPERTIES

• Acid pKa: 12.115213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2546306
• LogD (pH = 7.4): 2.2547936
• Log P: 2.2548037
• Molar Refractivity: 58.09 cm^3
• Polarizability: 21.782635 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%