2-chloro-N-[1-(furan-2-yl)ethyl]-N-(pyridin-2-yl)acetamide

• ChemBase ID: 229323
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: N(C(=O)CCl)(C(c1occc1)C)c1ncccc1
• Canonical SMILES: ClCC(=O)N(C(c1ccco1)C)c1ccccn1
• InChI: InChI=1S/C13H13ClN2O2/c1-10(11-5-4-8-18-11)16(13(17)9-14)12-6-2-3-7-15-12/h2-8,10H,9H2,1H3
• InChIKey: FGGSEWIDQFALHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(furan-2-yl)ethyl]-N-(pyridin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(furan-2-yl)ethyl]-N-(pyridin-2-yl)acetamide
• Synonyms: 2-Chloro-N-(1-furan-2-yl-ethyl)-N-pyridin-2-yl-acetamide

Database IDs

• MDL Number: MFCD03150770
• PubChem SID: 164285233
• PubChem CID: 5150963

CALCULATED PROPERTIES

• Acid pKa: 16.523947
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1900747
• LogD (pH = 7.4): 2.1904414
• Log P: 2.190446
• Molar Refractivity: 68.369 cm^3
• Polarizability: 26.310001 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%