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

• ChemBase ID: 117292
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(Nc1cnccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1
• InChI: InChI=1S/C7H7ClN2O/c8-4-7(11)10-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)
• InChIKey: FTVOPJWASFGKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(pyridin-3-yl)acetamide
• Synonyms: 2-Chloro-N-pyridin-3-ylacetamide hydrochloride; 2-chloro-N-(pyridin-3-yl)acetamide

Database IDs

• MDL Number: MFCD11519394; MFCD00772161
• PubChem SID: 162102422
• PubChem CID: 5086457

CALCULATED PROPERTIES

• Acid pKa: 12.185815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5023282
• LogD (pH = 7.4): 0.5302499
• Log P: 0.53062755
• Molar Refractivity: 43.5173 cm^3
• Polarizability: 16.183046 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 0.392
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl