ethyl 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]acetate

• ChemBase ID: 168665
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1c(cnc(c1)CC(=O)OCC)C1(OCCO1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)C1(C)OCCO1
• InChI: InChI=1S/C13H17NO4/c1-3-16-12(15)8-11-5-4-10(9-14-11)13(2)17-6-7-18-13/h4-5,9H,3,6-8H2,1-2H3
• InChIKey: JHLWEYUBRFGTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]acetate
• Synonyms: 5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridineacetic Acid Ethyl Ester; Ethyl 2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridyl]acetate

Database IDs

• CAS Number: 1076198-08-7
• PubChem SID: 162262797
• PubChem CID: 29979966

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5074879
• LogD (pH = 7.4): 1.51302
• Log P: 1.5130911
• Molar Refractivity: 64.7554 cm^3
• Polarizability: 25.607988 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid