ethyl 2-{3-[(4-fluorophenyl)carbamoyl]pyridin-2-yl}acetate

• ChemBase ID: 40487
• Molecular Formular: C16H15FN2O3
• Molecular Mass: 302.3003032
• Monoisotopic Mass: 302.10667057
• SMILES: C(=O)(c1c(CC(=O)OCC)nccc1)Nc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2O3/c1-2-22-15(20)10-14-13(4-3-9-18-14)16(21)19-12-7-5-11(17)6-8-12/h3-9H,2,10H2,1H3,(H,19,21)
• InChIKey: GEPVKHKUCHIVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(4-fluorophenyl)carbamoyl]pyridin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(4-fluorophenyl)carbamoyl]pyridin-2-yl}acetate
• Synonyms: Ethyl 2-{3-[(4-fluoroanilino)carbonyl]-2-pyridinyl}acetate; Ethyl {3-[(4-fluoroanilino)carbonyl]pyridin-2-yl}acetate; 2-(2-Ethoxy-2-oxoethyl)-N-(4-fluorophenyl)pyridine-3-carboxamide; Ethyl {3-[(4-fluorophenyl)carbamoyl]pyridin-2-yl}acetate

Database IDs

• MDL Number: MFCD00974991
• PubChem SID: 162045250
• PubChem CID: 2774362

CALCULATED PROPERTIES

• Acid pKa: 10.972051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5157802
• LogD (pH = 7.4): 2.5163417
• Log P: 2.5164607
• Molar Refractivity: 80.1043 cm^3
• Polarizability: 29.87679 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

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

Product Information

• Purity: >95%