2-chloro-N-(6-chloropyridin-3-yl)acetamide

• ChemBase ID: 117814
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: n1c(Cl)ccc(NC(=O)CCl)c1
• Canonical SMILES: ClCC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C7H6Cl2N2O/c8-3-7(12)11-5-1-2-6(9)10-4-5/h1-2,4H,3H2,(H,11,12)
• InChIKey: VUQMYCQQSVGTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-chloropyridin-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-chloropyridin-3-yl)acetamide
• Synonyms: 2-chloro-N-(6-chloropyridin-3-yl)acetamide

Database IDs

• MDL Number: MFCD16653303
• PubChem SID: 162089491
• PubChem CID: 22937043

CALCULATED PROPERTIES

• Acid pKa: 12.258657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3548468
• LogD (pH = 7.4): 1.3548436
• Log P: 1.3548495
• Molar Refractivity: 49.3834 cm^3
• Polarizability: 18.187798 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.389

Product Information

• Purity: 95+%