N-(2-chloropyridin-4-yl)acetamide

• ChemBase ID: 67962
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(C)Nc1cc(ncc1)Cl
• Canonical SMILES: CC(=O)Nc1ccnc(c1)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-9-7(8)4-6/h2-4H,1H3,(H,9,10,11)
• InChIKey: DFUPWNHYRNYOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-4-yl)acetamide
• IUPAC Traditional name: N-(2-chloropyridin-4-yl)acetamide
• Synonyms: N-(2-Chloropyridin-4-yl)acetamide

Database IDs

• CAS Number: 13602-82-9
• MDL Number: MFCD00234294
• PubChem SID: 162033695
• PubChem CID: 2049955

CALCULATED PROPERTIES

• Acid pKa: 13.516369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81742823
• LogD (pH = 7.4): 0.81750435
• Log P: 0.8175056
• Molar Refractivity: 44.6302 cm^3
• Polarizability: 16.287212 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.32

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%