CAS 85006-31-1

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Also known as: 85006-31-1, Methyl3-amino-4-methylthiophene-2-carboxylate, 3-amino-4-methylthiophene-2-carboxylic acid methyl ester, 2-thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester, 3-aminoarticaine, Methyl 3-amino-4-methyl-2-thenoate

Molecular Formula

C₇H₉NO₂S

Molecular Weight

171.22 g/mol

InChI Key

YICRPERKKBDRSP-UHFFFAOYSA-N

FDA UNII

3LA24473AS

1 2D Structure

CAS 85006-31-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-amino-4-methylthiophene-2-carboxylate

2.1.2 InChI

InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3

2.1.3 InChI Key

YICRPERKKBDRSP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CSC(=C1N)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

3LA24473AS

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 85006-31-1

2. Methyl3-amino-4-methylthiophene-2-carboxylate

3. 3-amino-4-methylthiophene-2-carboxylic Acid Methyl Ester

4. 2-thiophenecarboxylic Acid, 3-amino-4-methyl-, Methyl Ester

5. 3-aminoarticaine

6. Methyl 3-amino-4-methyl-2-thenoate

7. 3-amino-4-methyl-2-thiophenecarboxylic Acid Methyl Ester

8. Mfcd00051822

9. 3la24473as

10. Methyl 3-amino-4-methyl-2-thiophenecarboxylate

11. Methyl-3-amino-4-methylthiophene-2-carboxylate

12. Methyl 3-amino-4-methylthiophene-2-carboxylate (3-aminoarticaine)

13. Unii-3la24473as

14. Einecs 285-060-8

15. Articaine Impurity I

16. Tricyclohexyltinchloride

17. Schembl163725

18. Yicrperkkbdrsp-uhfffaoysa-

19. Zinc82002

20. Dtxsid50234070

21. Geo-01745

22. Akos004912331

23. Ac-8360

24. Ccg-243249

25. Cs-w020012

26. Fs-1510

27. Sdccgmls-0066226.p001

28. Sy012772

29. Db-030945

30. Methyl 3-amino-4-methylthiophenecarboxylate

31. Am20110219

32. Ft-0614987

33. M1772

34. Methyl 3-amino-4-methylthiophene-2-carboxlate

35. 06m311

36. Methyl 4-methyl-3-aminothiophene-2-carboxylate

37. Methyl 3-amino-4-methyl-2-thiophene Carboxylate

38. 2-methoxycarbonyl-3-amino-4-methylthiophene

39. Q-100858

40. Methyl 3-amino-4-methylthiophene-2-carboxylate, 97%

41. Q27257520

42. Articaine Hydrochloride Impurity I [ep Impurity]

43. Methyl 3-amino-thiophene-2-carboxylic Acid Methyl Ester

44. 3-amino-4-methyl-2-thiophene Carboxylic Acid Methyl Ester

45. 3-amino-4-methyl-thiophene-2-carboxylic Acid Methyl Ester

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₉NO₂S
Molecular Weight	171.22 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	171.03539970 g/mol
Monoisotopic Mass	171.03539970 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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