CAS 5451-40-1

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Chemistry

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Also known as: 5451-40-1, 2,6-dichloro-9h-purine, 2,6-dichloro-7h-purine, 2,6-dichloro-1h-purine, Mfcd00077725, 2,6-dichloro purine

Molecular Formula

C₅H₂Cl₂N₄

Molecular Weight

189.00 g/mol

InChI Key

RMFWVOLULURGJI-UHFFFAOYSA-N

1 2D Structure

CAS 5451-40-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-dichloro-7H-purine

2.1.2 InChI

InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

2.1.3 InChI Key

RMFWVOLULURGJI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1)C(=NC(=N2)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5451-40-1

2. 2,6-dichloro-9h-purine

3. 2,6-dichloro-7h-purine

4. 2,6-dichloro-1h-purine

5. Mfcd00077725

6. 2,6-dichloro Purine

7. 9h-purine, 2,6-dichloro-

8. 2,6-bis(chloranyl)-7h-purine

9. 1h-purine, 2,6-dichloro-

10. 2,6 Dichloropurine

11. Einecs 226-681-6

12. 2,6-dichioropurine

13. Nsc 18395

14. Purine,6-dichloro-

15. 2,6-dichloro-purine

16. 2, 6-dichloropurine

17. Ai3-51950

18. 1h-purine,6-dichloro-

19. 2,6-dichlor-9h-purin

20. Purine, 2,6-dichloro-

21. Schembl37383

22. 2,6-dichloropurine, 97%

23. 2,6-dichloro-1h-purine #

24. 2,6-dichloropurine, Aldrichcpr

25. Chembl1256006

26. Dtxsid60202922

27. Purine, 2,6-dichloro- (van)

28. Act02227

29. Albb-029089

30. Bcp22487

31. Nsc18395

32. Nsc-18395

33. Stk801929

34. Zinc13516915

35. Akos005073386

36. Akos005257636

37. Akos026745404

38. Ab00438

39. Ac-2585

40. Cs-w007367

41. Gs-3174

42. Ks-1014

43. Pb37489

44. Sb10534

45. Sy002222

46. Db-005149

47. Am20100342

48. D2470

49. Ft-0600029

50. 2,6-dichloropurine, Purum, >=97.0% (at)

51. 451d401

52. A830220

53. Q-200209

54. F0001-1435

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₂Cl₂N₄
Molecular Weight	189.00 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	187.9656515 g/mol
Monoisotopic Mass	187.9656515 g/mol
Topological Polar Surface Area	54.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
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