Diethyl oxalacetate sodium salt - CAS 40876-98-0
Catalog: |
BB024701 |
Product Name: |
Diethyl oxalacetate sodium salt |
CAS: |
40876-98-0 |
Synonyms: |
Butanedioic acid, 2-oxo-, 1,4-diethyl ester, ion(1-), sodium (1:1); Butanedioic acid, oxo-, diethyl ester, ion(1-), sodium; 1,4-Diethoxy-1,3,4-trioxobutan-2-ide sodium salt; 2-(Oxo)succinic acid diethyl ester monosodium salt; Diethyl 2-hydroxy-2-butenedioate sodium salt; Diethyl oxaloacetate sodium salt; Diethyl oxobutanedioate sodium salt; Diethyl sodiooxalacetate; Diethyl sodium oxalacetate; Oxalacetic acid diethyl ester sodium salt; Sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; Sodium diethyl oxalacetate; Sodium diethyl oxaloacetate; Sodium diethyl oxobutanedioate |
Related CAS: | 144509-65-9 (free acid) 52980-17-3 (Deleted CAS) 63277-17-8 (Deleted CAS)
|
IUPAC Name: | sodium;diethyl 2-oxobutanedioate |
Description: | Diethyl Oxalacetate Sodium Salt used in the synthesis of several organic compounds including that of quinoxaline derivatives which possess anti-inflammatory and analgesic properties. |
Molecular Weight: | 210.16 |
Molecular Formula: | C8H11NaO5 |
Canonical SMILES: | CCOC(=O)[CH-]C(=O)C(=O)OCC.[Na+] |
InChI: | InChI=1S/C8H11O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5H,3-4H2,1-2H3;/q-1;+1 |
InChI Key: | JPTKZRPOIUYFTM-UHFFFAOYSA-N |
Melting Point: | 188-190°C |
Purity: | 95% |
Appearance: | Beige to light orange crystalline powder |
Storage: | Store at 2-8°C |
MDL: | MFCD00035571 |
LogP: | 0.42700 |
GHS Hazard Statement: | H302 (97.37%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P280, P301+P312, P302+P352, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
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Complexity: | 224 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 210.05041773 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.05041773 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 75.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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