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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 62008-22-4, Fumaric acid monoethyl ester calcium salt, Calcium;(e)-4-ethoxy-4-oxobut-2-enoate, 37sbe2s23q, Calcium (e)-4-ethoxy-4-oxobut-2-enoate, Monoethyl fumarate calcium

Molecular Formula

C₁₂H₁₄CaO₈

Molecular Weight

326.31 g/mol

InChI Key

WOONQYHBMBCNDD-SYWGCQIGSA-L

FDA UNII

37SBE2S23Q

1 2D Structure

Calcium Monoethyl Fumarate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(E)-4-ethoxy-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/2C6H8O4.Ca/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+;

2.1.3 InChI Key

WOONQYHBMBCNDD-SYWGCQIGSA-L

2.1.4 Canonical SMILES

CCOC(=O)C=CC(=O)[O-].CCOC(=O)C=CC(=O)[O-].[Ca+2]

2.1.5 Isomeric SMILES

CCOC(=O)/C=C/C(=O)[O-].CCOC(=O)/C=C/C(=O)[O-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

37SBE2S23Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethyl Fumarate

2. Ethyl Fumarate, 2 Copper Salt

3. Ethyl Fumarate, 2 Ferrium Salt

4. Ethyl Fumarate, Calcium Salt

5. Ethyl Fumarate, Lithium Salt

6. Ethyl Fumarate, Maganeese Salt

7. Ethyl Fumarate, Sodium Salt

8. Ethyl Fumarate, Zinc Salt

9. Ethylhydrogenfumarate

10. Fumaric Acid Monoethyl Ester

11. Monoethyl Fumarate

12. Zinc Monoethylfumarate

2.3.2 Depositor-Supplied Synonyms

1. 62008-22-4

2. Fumaric Acid Monoethyl Ester Calcium Salt

3. Calcium;(e)-4-ethoxy-4-oxobut-2-enoate

4. 37sbe2s23q

5. Calcium (e)-4-ethoxy-4-oxobut-2-enoate

6. Monoethyl Fumarate Calcium

7. Nsc-103366

8. Nsc-245297

9. Calcium Diethyl Difumarate

10. Unii-37sbe2s23q

11. Einecs 263-369-9

12. Monoethyl Trans-2-butenedioate Calcium Salt

13. Bis[3-(ethoxycarbonyl)acrylic Acid]calcium Salt

14. Ethyl Fumarate Calcium

15. (2e)-2-butenedioic Acid 1-ethyl Ester Calcium Salt

16. Schembl1904369

17. Schembl1904374

18. Ethyl Hydrogenfumarate-calcium

19. Nsc 103366

20. Nsc 245297

21. Calcium(e)-4-ethoxy-4-oxobut-2-enoate

22. Calcium Monoethylfumarate [who-dd]

23. Bis[(e)-3-(ethoxycarbonyl)propenoic Acid]calcium Salt

24. Q27256700

25. 2-butenedioic Acid (2e)-, 1-ethyl Ester, Calcium Salt (2:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄CaO₈
Molecular Weight	326.31 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	326.0314583 g/mol
Monoisotopic Mass	326.0314583 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3