3-chloro-N-(pyridin-2-yl)propanamide

• ChemBase ID: 60548
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: N(C(=O)CCCl)c1ncccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccn1
• InChI: InChI=1S/C8H9ClN2O/c9-5-4-8(12)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,10,11,12)
• InChIKey: FDYLLPDWPNJJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(pyridin-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(pyridin-2-yl)propanamide
• Synonyms: 3-chloro-N-(pyridin-2-yl)propanamide; 3-Chloro-N-pyridin-2-ylpropanamide

Database IDs

• MDL Number: MFCD01213644
• PubChem SID: 162026289
• PubChem CID: 4428192

CALCULATED PROPERTIES

• Acid pKa: 12.083705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3476827
• LogD (pH = 7.4): 1.3619041
• Log P: 1.3620979
• Molar Refractivity: 48.5302 cm^3
• Polarizability: 18.01056 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%