3-chloro-N-(pyridin-3-yl)propanamide

• ChemBase ID: 57293
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(Nc1cnccc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cccnc1
• InChI: InChI=1S/C8H9ClN2O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)
• InChIKey: IYXLAUXULIROGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(pyridin-3-yl)propanamide
• Synonyms: 3-chloro-N-3-pyridinylpropanamide; 3-Chloro-N-pyridin-3-ylpropanamide

Database IDs

• CAS Number: 549537-66-8
• MDL Number: MFCD01213643
• PubChem SID: 162062056
• PubChem CID: 4142647

CALCULATED PROPERTIES

• Acid pKa: 12.676216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73903435
• LogD (pH = 7.4): 0.76726305
• Log P: 0.7676403
• Molar Refractivity: 48.2167 cm^3
• Polarizability: 18.008041 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false