CAS 1458-01-1

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Also known as: 1458-01-1, Amiloride related compound a, 3,5-diamino-6-chloropyrazine-2-carboxylic acid methyl ester, Methyl 3,5-diamino-6-chloropyrazinecarboxylate, Pyrazinecarboxylic acid, 3,5-diamino-6-chloro-, methyl ester, 4kat2q9chl

Molecular Formula

C₆H₇ClN₄O₂

Molecular Weight

202.60 g/mol

InChI Key

KOOBYHRLTYIPTH-UHFFFAOYSA-N

FDA UNII

4KAT2Q9CHL

1 2D Structure

CAS 1458-01-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3,5-diamino-6-chloropyrazine-2-carboxylate

2.1.2 InChI

InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)

2.1.3 InChI Key

KOOBYHRLTYIPTH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(N=C(C(=N1)Cl)N)N

2.2 Other Identifiers

2.2.1 UNII

4KAT2Q9CHL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1458-01-1

2. Amiloride Related Compound A

3. 3,5-diamino-6-chloropyrazine-2-carboxylic Acid Methyl Ester

4. Methyl 3,5-diamino-6-chloropyrazinecarboxylate

5. Pyrazinecarboxylic Acid, 3,5-diamino-6-chloro-, Methyl Ester

6. 4kat2q9chl

7. Methyl 3,5-diamino-6-chloro-2-pyrazinecarboxylate

8. 2-pyrazinecarboxylic Acid, 3,5-diamino-6-chloro-, Methyl Ester

9. Methyl-3,5-diamino-6-chloropyrazine-2-carboxylate

10. Mfcd01928388

11. Methyl 3, 5-diamino-6-chloropyrazine-2-carboxylate

12. Unii-4kat2q9chl

13. Einecs 215-946-1

14. Amiloride Impurity A

15. Methyl3,5-diamino-6-chloropyrazine-2-carboxylate

16. Schembl1136751

17. 3,5-diamino-6-chloropyrazinecarboxylic Acid, Methyl Ester

18. Dtxsid20163161

19. Act01740

20. Zinc2004009

21. Bbl101631

22. Stl555427

23. Akos005259674

24. Cs-w002866

25. As-17437

26. Bp-12479

27. Sy004441

28. Db-007659

29. Am20070434

30. Ft-0601157

31. M2322

32. Amiloride Related Compound A [usp-rs]

33. 458m011

34. A1-00481

35. J-008156

36. J-522115

37. Methyl 3,5-diamino-6-chloro-2-pyrazinecarboxylate #

38. Q27259864

39. Amiloride Hydrochloride Impurity A [ep Impurity]

40. Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate, 98%

41. Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate,(s)

42. 3,5-diamino-6-chloro-pyrazine-2-carboxylic Acid Methyl Ester

43. 3,5-diamino-6-chloropyrazine-2 Carboxylic Acid Methyl Ester

44. 3,5-diamino-6-chloro-pyrazine-2-carboxylicacidmethylester

45. Amiloride Impurity A, European Pharmacopoeia (ep) Reference Standard

46. Amiloride Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₇ClN₄O₂
Molecular Weight	202.60 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	202.0257532 g/mol
Monoisotopic Mass	202.0257532 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	203
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