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Also known as: 86728-85-0, Ethyl (s)-4-chloro-3-hydroxybutyrate, Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate, Ethyl (s)-4-chloro-3-hydroxybutanoate, Ethyl (3s)-4-chloro-3-hydroxybutanoate, Ethyl (s)-(-)-4-chloro-3-hydroxybutanoate
Molecular Formula
C6H11ClO3
Molecular Weight
166.60  g/mol
InChI Key
ZAJNMXDBJKCCAT-YFKPBYRVSA-N

CAS 86728-85-0
1 2D Structure

CAS 86728-85-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (3S)-4-chloro-3-hydroxybutanoate
2.1.2 InChI
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
2.1.3 InChI Key
ZAJNMXDBJKCCAT-YFKPBYRVSA-N
2.1.4 Canonical SMILES
CCOC(=O)CC(CCl)O
2.1.5 Isomeric SMILES
CCOC(=O)C[C@@H](CCl)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 86728-85-0

2. Ethyl (s)-4-chloro-3-hydroxybutyrate

3. Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate

4. Ethyl (s)-4-chloro-3-hydroxybutanoate

5. Ethyl (3s)-4-chloro-3-hydroxybutanoate

6. Ethyl (s)-(-)-4-chloro-3-hydroxybutanoate

7. (s)-4-chloro-3-hydroxybutyric Acid Ethyl Ester

8. (s)-4-chloro-3-hydroxy-n-butyric Acid Ethyl Ester

9. (s)-ethyl 4-chloro-3-hydroxybutanoate

10. Mfcd00211241

11. S-4-chloro-3-hydroxybutyrate

12. Ethyl(s)-4-chloro-3-hydroxybutyrate

13. Ethyl(s)-(-)-4-chloro-3-hydroxybutyrate

14. Schembl96394

15. (-)-ethyl (s)-4-chloro-3-hydroxybutyrate

16. Dtxsid00427096

17. Act03210

18. Zinc2558232

19. Ethyl (s)-4-chloro3-hydroxybutyrate

20. (s)-ethyl-4-chloro-3-hydroxybutyrate

21. Akos006239591

22. Akos015838752

23. Ethyl (s) 4-chloro-3-hydroxybutyrate

24. Ethyl 4-chloro-(s)-3-hydroxybutyrate

25. Ethyl(3s)-4-chloro-3-hydroxybutyrate

26. (s)-ethyl 4-chloro-3-hydroxybutyrate

27. Am81438

28. Cs-w017853

29. Ethyl-(-)-4-chloro-3-hydroxybutyrate

30. Ethyl (3s)-4-chloro-3-hydroxybutyrate

31. As-14912

32. Db-029762

33. C1717

34. Ethyl (s)-(+)-4-chloro-3-hydroxybutyrate

35. (s)-4-chloro-3- Hydroxybutanoic Acid Ethyl Ester

36. 728e850

37. Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate, 96%

38. J-524234

39. Ethyl S-4-chloro-3-hydroxybutyrate;ethyl (s)-(-)-4-chloro-3-hydroxybutyrate

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 166.60 g/mol
Molecular Formula C6H11ClO3
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass166.0396719 g/mol
Monoisotopic Mass166.0396719 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity105
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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