ethyl 2-(5-ethylpyridin-2-yl)(2H2)acetate

• ChemBase ID: 168570
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(cnc(cc1)CC(=O)OCC)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)CC
• InChI: InChI=1S/C11H15NO2/c1-3-9-5-6-10(12-8-9)7-11(13)14-4-2/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: GNXRZBGHRCPLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-ethylpyridin-2-yl)(^2H₂)acetate
• IUPAC Traditional name: ethyl 2-(5-ethylpyridin-2-yl)(^2H₂)acetate
• Synonyms: (5-Ethyl-pyridin-2-yl)-acetic Acid-d2 Ethyl Ester; 5-Ethyl-2-pyridineacetic Acid Ethyl Ester; Ethyl (5-Ethyl-2-pyridinyl)-1,1-d2-acetate

Database IDs

• CAS Number: 1189654-25-8
• PubChem SID: 162262702
• PubChem CID: 45039206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1706543
• LogD (pH = 7.4): 2.2389145
• Log P: 2.239864
• Molar Refractivity: 53.9966 cm^3
• Polarizability: 21.16372 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Liquid
• Boiling Point: 95-105°C/1Torr