2-chloro-N-(pyridin-4-yl)acetamide

• ChemBase ID: 260529
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(Nc1ccncc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccncc1
• InChI: InChI=1S/C7H7ClN2O/c8-5-7(11)10-6-1-3-9-4-2-6/h1-4H,5H2,(H,9,10,11)
• InChIKey: IMDDMLBUMBJRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-4-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(pyridin-4-yl)acetamide
• Synonyms: 2-chloro-N-(pyridin-4-yl)acetamide

Database IDs

• MDL Number: MFCD00996250
• PubChem SID: 164316439
• PubChem CID: 4382489

CALCULATED PROPERTIES

• Acid pKa: 12.943368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21305482
• LogD (pH = 7.4): 0.5239611
• Log P: 0.53062755
• Molar Refractivity: 43.5173 cm^3
• Polarizability: 16.181559 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%