CAS 4826-71-5

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Also known as: 4826-71-5, Trans-colin, Phosphocholine chloride calcium salt, Phosphorylcholine calcium chloride, Phosphorylcholine calcium salt, Phosphorylcholine chloride calcium salt

Molecular Formula

C₅H₁₃CaClNO₄P

Molecular Weight

257.66 g/mol

InChI Key

ICVPTJCCKTXCDT-UHFFFAOYSA-L

FDA UNII

P5994SX1EK

1 2D Structure

CAS 4826-71-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-(trimethylazaniumyl)ethyl phosphate;chloride

2.1.2 InChI

InChI=1S/C5H14NO4P.Ca.ClH/c1-6(2,3)4-5-10-11(7,8)9;;/h4-5H2,1-3H3,(H-,7,8,9);;1H/q;+2;/p-2

2.1.3 InChI Key

ICVPTJCCKTXCDT-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

P5994SX1EK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4826-71-5

2. Trans-colin

3. Phosphocholine Chloride Calcium Salt

4. Phosphorylcholine Calcium Chloride

5. Phosphorylcholine Calcium Salt

6. Phosphorylcholine Chloride Calcium Salt

7. Calcium 2-(trimethylammonio)ethyl Phosphate Chloride

8. P5994sx1ek

9. Mfcd00011755

10. Calcium;2-(trimethylazaniumyl)ethyl Phosphate;chloride

11. 15557-11-6

12. Calcium Phosphocholine Chloride

13. Calcium Phosphocholine Tetrahydrate

14. Einecs 239-610-9

15. Unii-p5994sx1ek

16. Einecs 225-403-0

17. Colifos

18. Colincalcium

19. Epafosforil

20. Fosfocolina

21. Ipercolin

22. Isocolin

23. Mebophos

24. Merival

25. Pancholin

26. Phoscholin

27. Calcium Phosphorylcholine

28. Choline, Chloride, Dihydrogen Phosphate Calcium

29. Ethanaminium, N,n,n-trimethyl-2-(phosphonooxy)-, Chloride Calcium Salt, Tetrahydrate

30. Fosforylcholine Calcium

31. Phosphorylcholine Calcium

32. Schembl7646155

33. Calcium Phosphoryl Choline Chloride

34. Choline, Chloride, Dihydrogen Phosphate Calcium, Tetrahydrate

35. Choline, Chloride, Dihydrogen Phosphate, Calcium Salt (1:1)

36. Dtxsid601335812

37. Amy40459

38. Bcp18134

39. Ethanaminium, N,n,n-trimethyl-2-(phosphonooxy)-, Chloride Calcium

40. Akos015900426

41. Phosphorylcholine Chloride, Calcium Salt

42. Phosphorylcholine Calcium [who-dd]

43. Sy046300

44. Phosphorylcholine Calcium Salt [mi]

45. Db-051538

46. Cs-0021606

47. Ft-0635453

48. Ft-0673860

49. P0274

50. J-650006

51. Q27286216

52. Phosphorylcholine-(trimethyl-[d9]) Chloride Calcium Salt

53. 7-fluoro-1,2,3,4-tetrahydronaphthalen-2-ylamine

54. Choline, Chloride, Dihydrogen Phosphate, Calcium Salt

55. N,n,n-trimethyl-2-(phosphonooxy)ethanaminium Chloride Calcium Salt

56. Trimethyl(2-(phosphonooxy)ethyl)ammonium Chloride, Calcium Salt (1:1)

57. Ethanaminium, N,n,n-trimethyl-2-(phosphonooxy)-, Chloride, Calcium Salt

58. Ethanaminium, N,n,n-trimethyl-2-(phosphonooxy)-, Chloride, Calcium Salt (1:1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₃CaClNO₄P
Molecular Weight	257.66 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.4
Heavy Atom Count	13
Formal Charge	0
Complexity	147
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