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

3D Mol Similar

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

: Iupac Name：ethyl 3-(2-ethoxy-2-oxoethoxy)pyridine-2-carboxylate; CAS No.: 107095-98-7; Molecular Weight：253.254; Modify Date.: 2022-11-24 23:38

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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; View all

1.3 CAS No.: 107095-98-7

1.4 CID: 21793317

1.5 Molecular Formula: C12H15NO5 (isomer)

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 InChIkey: 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. Properties

2.1 Precise Quality: 253.09500

2.1 PSA: 74.72000

2.1 logP: 1.20020

3. 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

View all

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

107095-98-7Total: 2 Synthesis Route

874-24-8 116 Suppliers

107095-98-7

Literatures:
Shiotani, Shunsaku; Morita, Hiroyuki Journal of Heterocyclic Chemistry, 1986 , vol. 23, # 3 p. 665 - 668
Yield: null

73406-50-5 6 Suppliers

105-36-2 136 Suppliers

107095-98-7

Literatures:
Shiotani, Shunsaku; Morita, Hiroyuki Journal of Heterocyclic Chemistry, 1986 , vol. 23, # 3 p. 665 - 668
Yield: ~83%

6. Precursor and Product

precursor:

874-24-8

73406-50-5

105-36-2

product :

272-62-8

107095-99-8

7. Computational chemical data

Molecular Weight: 253.254g/mol
Molecular Formula: C₁₂H₁₅NO₅
Compound Is Canonicalized: True
XLogP3-AA: 1.7
Exact Mass: 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==

9. Realated Product Infomation

71777-70-3 4-Ethoxy-2-pyridinecarboxylic acid ethyl ester

890655-74-0 2-PYRIDINECARBOXYLIC ACID, 6-ETHOXY-, ETHYL ESTER

676596-61-5 3-[(4-Ethoxy-1,4-dioxobutyl)amino]-2-pyridinecarboxylic Acid Ethyl Ester

6309-62-2 ethyl 2-(2-ethoxy-2-oxoethoxy)propionate

18343-02-7 ethyl 3-(2-ethoxy-2-oxoethoxy)isonicotinate

33279-63-9 ETHYL 4-ETHOXY-3-PYRIDINECARBOXYLATE

579494-66-9 Benzeneacetic acid, 4-[2-(diethylaMino)-2-oxoethoxy]-3-ethoxy-, propyl ester

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