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

• ChemBase ID: 801712
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: O(C(=O)Cc1ncc(cc1)C1OCCO1)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)C1OCCO1
• InChI: InChI=1S/C12H15NO4/c1-2-15-11(14)7-10-4-3-9(8-13-10)12-16-5-6-17-12/h3-4,8,12H,2,5-7H2,1H3
• InChIKey: YOYBCMXOCUCJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(1,3-dioxolan-2-yl)pyridin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(1,3-dioxolan-2-yl)pyridin-2-yl]acetate
• Synonyms: ETHYL [5-(1,3-DIOXOLAN-2-YL)PYRIDIN-2-YL]ACETATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2591099
• LogD (pH = 7.4): 1.2649534
• Log P: 1.2650284
• Molar Refractivity: 59.7336 cm^3
• Polarizability: 23.777344 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%