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Also known as: 90213-66-4, 2,4-dichloro-1h-pyrrolo[2,3-d]pyrimidine, 2,6-dichloro-7-deazapurine, 2,4-dichloro-7h-pyrrolo2,3-dpyrimidine, 2,4-dichloro-7h-pyrrolo (2,3-d)pyrimidine, Tofacitinib impurity 08
Molecular Formula
C6H3Cl2N3
Molecular Weight
188.01  g/mol
InChI Key
GHXBPCSSQOKKGB-UHFFFAOYSA-N

CAS 90213-66-4
1 2D Structure

CAS 90213-66-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
2.1.2 InChI
InChI=1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)
2.1.3 InChI Key
GHXBPCSSQOKKGB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CNC2=C1C(=NC(=N2)Cl)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 90213-66-4

2. 2,4-dichloro-1h-pyrrolo[2,3-d]pyrimidine

3. 2,6-dichloro-7-deazapurine

4. 2,4-dichloro-7h-pyrrolo2,3-dpyrimidine

5. 2,4-dichloro-7h-pyrrolo (2,3-d)pyrimidine

6. Tofacitinib Impurity 08

7. Mfcd08059278

8. 1h-pyrrolo[2,3-d]pyrimidine, 2,4-dichloro-

9. 2,4-dichloropyrrolo[2,3-d]pyrimidine

10. 2,4-dichloro-7h-pyrrolo[2,3-d] Pyrimidine

11. Schembl352433

12. Dtxsid80556131

13. Act01409

14. Bcp00152

15. Cs-b0455

16. Bbl103561

17. Cl3495

18. Stl557371

19. Zinc19045730

20. Akos005256964

21. Akos015907660

22. Ac-4446

23. Gs-6918

24. Pb30992

25. Ps-5648

26. Sy003887

27. Db-031958

28. Am20120301

29. Bb 0261034

30. D4284

31. Ft-0648212

32. 2,4-di Chloro-7h-pyrrolo[2,3-d]pyrimidine

33. 13d664

34. 2,4-bis(chloranyl)-7h-pyrrolo[2,3-d]pyrimidine

35. 2-trifluoromethyl-oxazolo[4,5-b]pyridine

36. 213d664

37. A843469

38. A1-00635

39. Q-103528

40. 2,4-dichloro-7h-pyrrolo[2,3-d]pyrimidine, Aldrichcpr

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 188.01 g/mol
Molecular Formula C6H3Cl2N3
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass186.9704025 g/mol
Monoisotopic Mass186.9704025 g/mol
Topological Polar Surface Area41.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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