[4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER structure

3D Mol Similar

[4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER

: Iupac Name：diethyl 4-[2,6-bis(ethoxycarbonyl)pyridin-4-yl]pyridine-2,6-dicarboxylate; CAS No.: 124558-63-0; Molecular Weight：444.44; Modify Date.: 2022-11-23 15:02

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1. Names and Identifiers

: 1.1 Name; [4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER; 1.2 Synonyms; [4,4′-Bipyridine]-2,2′,6,6′-tetracarboxylic acid, 2,2′,6,6′-tetraethyl ester [4,4′-Bipyridine]-2,2′,6,6′-tetracarboxylic acid, tetraethyl ester [4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER [4,4''-Bipyridine]-2,2'',6,6''-tetracarboxylic acid tetraethylester [4,4'-Bipyridine]-2,2',6,6'-tetracarboxylic acid, 2,2',6,6'-tetraethyl ester 2,2′,6,6′-Tetraethyl [4,4′-bipyridine]-2,2′,6,6′-tetracarboxylate Tetraethyl [4,4'-bipyridine]-2,2',6,6'-tetracarboxylate; View all

1.3 CAS No.: 124558-63-0

1.4 CID: 2762457

1.5 Molecular Formula: C22H24N2O8 (isomer)

1.6 Inchi: InChI=1S/C22H24N2O8/c1-5-29-19(25)15-9-13(10-16(23-15)20(26)30-6-2)14-11-17(21(27)31-7-3)24-18(12-14)22(28)32-8-4/h9-12H,5-8H2,1-4H3

1.7 InChIkey: XHQBAPNEONISLS-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C1=CC(=CC(=N1)C(=O)OCC)C2=CC(=NC(=C2)C(=O)OCC)C(=O)OCC

1.9 Isomers Smiles: CCOC(=O)C1=CC(=CC(=N1)C(=O)OCC)C2=CC(=NC(=C2)C(=O)OCC)C(=O)OCC

2. Properties

2.1 Density: 1.238

2.1 Melting point: 143-145 °C @ Solvent: Ethanol

2.1 Boiling point: 608.8°C at 760 mmHg

2.1 Refractive index: 1.54

2.1 Flash Point: 322°C

2.1 Precise Quality: 444.15300

2.1 PSA: 130.98000

2.1 logP: 2.85040

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. Synthesis Route

124558-63-0Total: 3 Synthesis Route

108-48-5 145 Suppliers

124558-63-0 3 Suppliers

Literatures:
Huenig, Siegfried; Wehner, Ingeborg Synthesis, 1989 , # 7 p. 552 - 554
Yield: null

6662-72-2 11 Suppliers

124558-63-0 3 Suppliers

Literatures:
Huenig, Siegfried; Wehner, Ingeborg Synthesis, 1989 , # 7 p. 552 - 554
Yield: null

64-17-5 396 Suppliers

124558-60-7 1 Suppliers

124558-63-0 3 Suppliers

Literatures:
Huenig, Siegfried; Wehner, Ingeborg Synthesis, 1989 , # 7 p. 552 - 554
Yield: ~93%

5. Precursor and Product

precursor:

64-17-5

6662-72-2

108-48-5

124558-60-7

6. Computational chemical data

Molecular Weight: 444.44g/mol
Molecular Formula: C₂₂H₂₄N₂O₈
Compound Is Canonicalized: True
XLogP3-AA: 3.6
Exact Mass: 444.15326573
Monoisotopic Mass: 444.15326573
Complexity: 562
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 10
Topological Polar Surface Area: 131
Heavy Atom Count: 32
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: AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgAAAAAADAihngIyiJIIFACoAyTyTASCgCAnAiAAmCGwbNgKJnLAtbmHMQhkwAHY6YeYyLCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==