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2-Pyridinecarboxylic acid, 3-(2-ethoxy-2-oxoethoxy)-, ethyl ester structure

2-Pyridinecarboxylic acid, 3-(2-ethoxy-2-oxoethoxy)-, ethyl ester

 
1. Names and Identifiers
1.1 Name
2-Pyridinecarboxylic acid, 3-(2-ethoxy-2-oxoethoxy)-, ethyl ester
1.2 Synonyms
2-Pyridinecarboxylicacid,3-(2-ethoxy-2-oxoethoxy)-,ethylester; ACMC-20maus; AX8249003; CTK0G3131; DTXSID20618161; ethyl 2-(2-ethoxycarbonyl-3-pyridyloxy)acetate; ethyl 3-(2-ethoxy-2-oxoethoxy)-2-pyridinecarboxylate; Ethyl 3-(2-ethoxy-2-oxoethoxy)picolinate; ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-2-carboxylate; ZINC91301715;
1.3 CAS No.
107095-98-7
1.4 CID
21793317
1.5 Molecular Formula
C12H15NO5
1.6 Inchi
InChI=1S/C12H15NO5/c1-3-16-10(14)8-18-9-6-5-7-13-11(9)12(15)17-4-2/h5-7H,3-4,8H2,1-2H3
1.7 InChkey
GRDXCAVYBAKBNK-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)COC1=C(N=CC=C1)C(=O)OCC
1.9 Isomers Smiles
CCOC(=O)COC1=C(N=CC=C1)C(=O)OCC
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
4. Synthesis Route
107095-98-7Total: 2 Synthesis Route
 
874-24-8
874-24-8 116 Suppliers
 
 
73406-50-5
73406-50-5 6 Suppliers
 
105-36-2
105-36-2 136 Suppliers
 
5. Precursor and Product
6. Computed Properties
  • Molecular Weight:253.254g/mol
  • Molecular Formula:C12H15NO5
  • Compound Is Canonicalized:True
  • Exact Mass:1.7
  • XLogP3-AA:253.09502258
  • Monoisotopic Mass:253.09502258
  • Complexity:282
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:74.7
  • Heavy Atom Count::18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAzhlgY+jpIIFACoATT3TAaCiCA3YiAI2CH/bNgPJ/bEtb+HOWjl4BHa6Qe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
 
 
 
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