CAS 1839-18-5

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Also known as: 1839-18-5, 2-chloro-7h-purin-6-amine, 2-chloro-9h-purin-6-amine, 6-amino-2-chloropurine, 2-chloro-6-aminopurine, Adenine, 2-chloro-

Molecular Formula

C₅H₄ClN₅

Molecular Weight

169.57 g/mol

InChI Key

HBJGQJWNMZDFKL-UHFFFAOYSA-N

FDA UNII

A05OL9V6OM

1 2D Structure

CAS 1839-18-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-7H-purin-6-amine

2.1.2 InChI

InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)

2.1.3 InChI Key

HBJGQJWNMZDFKL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=NC(=NC(=C2N1)N)Cl

2.2 Other Identifiers

2.2.1 UNII

A05OL9V6OM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1839-18-5

2. 2-chloro-7h-purin-6-amine

3. 2-chloro-9h-purin-6-amine

4. 6-amino-2-chloropurine

5. 2-chloro-6-aminopurine

6. Adenine, 2-chloro-

7. Cladribine Impurity C

8. 1h-purin-6-amine, 2-chloro-

9. A05ol9v6om

10. Chembl134192

11. 31458-56-7

12. 9h-purin-6-amine, 2-chloro-

13. Nsc-7362

14. 6-amino-2-chloro-7h-purine

15. Mfcd00037925

16. 2-chloro-7h-purin-6-amine (2-chloroadenine)

17. 6-amino-2-chloro-purine

18. 2-chloradenin

19. Clade

20. Ai3-52061

21. 2-chloroadenine, 97%

22. 2-chloro-6-amino Purine

23. Unii-a05ol9v6om

24. Schembl29745

25. 2-chloro-1h-purin-6-amine

26. Purine, 6-amino-2-chloro-

27. 2-chloro-1h-purine-6-amine

28. 2-chloro-9h-purin-6-ylamine

29. Dtxsid30171515

30. Nsc7362

31. Am799

32. Bcp20072

33. Nsc 7362

34. Zinc4411053

35. 6-amino-2-chloro-9h-purine

36. Bbl101268

37. Bdbm50056180

38. Stl555064

39. Akos005257637

40. Akos006281627

41. Akos028109325

42. 2-chloroadenine [usp Impurity]

43. Ab01672

44. Ac-1007

45. Cs-w017715

46. Ps-4933

47. 2-chloro-9h-purin-6-amine, Aldrichcpr

48. Sq 22982

49. Sq-22982

50. Sy035219

51. Cladribine Impurity C [ep Impurity]

52. Db-005233

53. Sq 22,982

54. Ft-0601064

55. 839c185

56. Q-200260

57. Cladribine Impurity C, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₄ClN₅
Molecular Weight	169.57 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	169.0155228 g/mol
Monoisotopic Mass	169.0155228 g/mol
Topological Polar Surface Area	80.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
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