CAS 39994-75-7

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Also known as: 39994-75-7, L-threonine methyl ester hydrochloride, H-thr-ome.hcl, L-threonine methyl ester hcl, L-threonine methyl ester, hcl, L-threonine, methyl ester, hydrochloride

Molecular Formula

C₅H₁₂ClNO₃

Molecular Weight

169.61 g/mol

InChI Key

OZSJLLVVZFTDEY-HJXLNUONSA-N

1 2D Structure

CAS 39994-75-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S,3R)-2-amino-3-hydroxybutanoate;hydrochloride

2.1.2 InChI

InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3-,4+;/m1./s1

2.1.3 InChI Key

OZSJLLVVZFTDEY-HJXLNUONSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)OC)N)O.Cl

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)OC)N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 39994-75-7

2. L-threonine Methyl Ester Hydrochloride

3. H-thr-ome.hcl

4. L-threonine Methyl Ester Hcl

5. L-threonine Methyl Ester, Hcl

6. L-threonine, Methyl Ester, Hydrochloride

7. (2s,3r)-methyl 2-amino-3-hydroxybutanoate Hydrochloride

8. Methyl (2s,3r)-2-amino-3-hydroxybutanoate Hydrochloride

9. Methyl (2s,3r)-2-amino-3-hydroxybutanoate;hydrochloride

10. Threonine Methyl Ester Hydrochloride

11. [(2s,3r)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]azanium;chloride

12. Dl-threonine Methyl Ester Hydrochloride

13. Threonine Methyl Ester Hcl

14. Methyl L-threoninate Hcl

15. Mfcd00037677

16. Einecs 254-738-5

17. H-thr-ome?cl

18. H-thr-ome Hydrochloride

19. L-threonine Methyl Ester.hcl

20. Schembl156159

21. Chembl1221904

22. Dtxsid20193049

23. L-threoninemethylesterhydrochloride

24. Akos015924193

25. Am82244

26. Cs-w008086

27. Hy-w008086

28. L-threonine Methyl Ester, Hydrochloride

29. Threonine Methyl Ester Hydrochloride Salt

30. Ds-15147

31. M02985

32. 994t757

33. A824841

34. Q-102761

35. Threonine Methyl Ester Hydrochloride (h-l-thr-ome.hcl)

36. (2s,3r)-2-amino-3-hydroxy-butyric Acid Methyl Ester Hydrochloride

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂ClNO₃
Molecular Weight	169.61 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	169.0505709 g/mol
Monoisotopic Mass	169.0505709 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	104
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2