CAS-4093-31-6

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2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 4093-31-6, Methyl 4-acetamido-5-chloro-o-anisate, Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester, Mfcd00048191, Methyl 4-(acetylamino)-5-chloro-2-methoxybenzoate, 3d7z5o4uxa

Molecular Formula

C₁₁H₁₂ClNO₄

Molecular Weight

257.67 g/mol

InChI Key

OUEXNQRVYGYGIK-UHFFFAOYSA-N

FDA UNII

3D7Z5O4UXA

1 2D Structure

CAS 4093-31-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-acetamido-5-chloro-2-methoxybenzoate

2.1.2 InChI

InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)

2.1.3 InChI Key

OUEXNQRVYGYGIK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)OC)Cl

2.2 Other Identifiers

2.2.1 UNII

3D7Z5O4UXA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4093-31-6

2. Methyl 4-acetamido-5-chloro-o-anisate

3. Benzoic Acid, 4-(acetylamino)-5-chloro-2-methoxy-, Methyl Ester

4. Mfcd00048191

5. Methyl 4-(acetylamino)-5-chloro-2-methoxybenzoate

6. 3d7z5o4uxa

7. Dtxsid6057740

8. Methyl 2-methoxy-4-acetamido-5-chlorobenzoate

9. Methyl 2-methoxy-4-acetylamino-5-chlorobenzoate

10. Methyl 4-acetylamino-5-chloro-2-methoxybenzoate

11. 4-acetamido-5-chloro-2-methoxybenzoic Acid Methyl Ester

12. Unii-3d7z5o4uxa

13. Einecs 223-840-1

14. Methyl 5-chloro-4-acetamido-2-methoxybenzoate

15. Ec 223-840-1

16. Oprea1_093629

17. Schembl130152

18. Chembl3561753

19. Dtxcid3031529

20. Bcp30994

21. Tox21_113842

22. Ac7971

23. Akos002952816

24. Ncgc00253723-01

25. Ac-14848

26. As-12356

27. Sy034797

28. Cas-4093-31-6

29. Db-049684

30. Cs-0128349

31. Ft-0617372

32. Methyl4-acetamido-5-chloro-2-methoxybenzoate

33. Methyl-4-acetamido-5-chloro-2-methoxybenzoate

34. Methyl 4-acetamido-5-chloro-2-methoxy-benzoate

35. Metoclopramide Impurity B [ep Impurity]

36. Sr-01000944779

37. Sr-01000944779-1

38. W-106329

39. Methyl 4-acetamido-5-chloro-2-methoxybenzoate, 99%

40. Q27257067

41. Methyl 4-(acetylamino)-5-chloro-2-(methyloxy)benzoate

42. Methyl-4-acetylamino-5-chloro-2-methoxybenzoate

43. 4-acetylamino-5-chloro-2-methoxy-benzoic Acid Methyl Ester

44. 2-methoxy-4-(acetylamino)-5-chlorobenzoic Acid Methyl Ester

45. 4-(n-acetylamino)-5-chloro-2-methoxybenzoic Acid, Methyl Ester

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂ClNO₄
Molecular Weight	257.67 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	64.6
Heavy Atom Count	17
Formal Charge	0
Complexity	297
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	1