ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-4-carboxylate

• ChemBase ID: 65726
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1cc(c(cn1)OCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cnccc1C(=O)OCC
• InChI: InChI=1S/C12H15NO5/c1-3-16-11(14)8-18-10-7-13-6-5-9(10)12(15)17-4-2/h5-7H,3-4,8H2,1-2H3
• InChIKey: MXXGKYQXHNGUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-4-carboxylate
• Synonyms: Ethyl 3-(2-ethoxy-2-oxoethoxy)isonicotinate

Database IDs

• CAS Number: 18343-02-7
• MDL Number: MFCD22199251
• PubChem SID: 162031465
• PubChem CID: 21793078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.936503
• LogD (pH = 7.4): 0.9388424
• Log P: 0.93887234
• Molar Refractivity: 62.7405 cm^3
• Polarizability: 24.593117 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%