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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 51828-93-4, Calcium bis(3-phenylpyruvate), 7v9q5uu79a, Einecs 257-455-5, Dtxsid00199786, Alpha-ketophenylalanine calcium

Molecular Formula

C₁₈H₁₄CaO₆

Molecular Weight

366.4 g/mol

InChI Key

BKMMOJVSLBZNTK-UHFFFAOYSA-L

FDA UNII

7V9Q5UU79A

1 2D Structure

Calcium 2-oxo-3-phenylpropionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-oxo-3-phenylpropanoate

2.1.2 InChI

InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2

2.1.3 InChI Key

BKMMOJVSLBZNTK-UHFFFAOYSA-L

2.2 Other Identifiers

2.2.1 UNII

7V9Q5UU79A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 51828-93-4

2. Calcium Bis(3-phenylpyruvate)

3. 7v9q5uu79a

4. Einecs 257-455-5

5. Dtxsid00199786

6. Alpha-ketophenylalanine Calcium

7. .alpha.-ketophenylalanine Calcium

8. Phenylpyroracemic Acid Calcium Salt

9. Calcium 2-oxo-3-phenylpropionate [who-dd]

10. Benzenepropanoic Acid, .alpha.-oxo-, Calcium Salt (2:1)

11. Dtxcid60122277

12. Alpha-ketophenylalanine Calcium [who-dd]

13. Benzenepropanoic Acid, Alpha-oxo-, Calcium Salt (2:1)

14. 257-455-5

15. Phenylpyruvic Acid Calcium Salt

16. Calcium 2-oxo-3-phenylpropanoate

17. Calcium Phenylpyruvate

18. Calcium;2-oxo-3-phenylpropanoate

19. Benzenepropanoic Acid, A-oxo-, Calcium Salt

20. Unii-7v9q5uu79a

21. C18h14cao6

22. Schembl3408857

23. Calcium2-oxo-3-phenylpropanoate

24. Bkmmojvslbzntk-uhfffaoysa-l

25. Calcium Bis(?-phenylpyruvate)

26. Akos015905788

27. Akos015965095

28. Sb67350

29. Db-023006

30. Ns00088378

31. G84082

32. Q27268903

33. Benzenepropanoic Acid, .alpha.-oxo-, Calcium Salt

2.4 Create Date

2006-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄CaO₆
Molecular Weight	366.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	25
Formal Charge	0
Complexity	175
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3