CAS 86728-85-0

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3 End Use APIs
43 Related Intermediates

Chemistry

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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

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 Formula	C₆H₁₁ClO₃
Molecular Weight	166.60 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	166.0396719 g/mol
Monoisotopic Mass	166.0396719 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1