CAS 90213-66-4

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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

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 Formula	C₆H₃Cl₂N₃
Molecular Weight	188.01 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	186.9704025 g/mol
Monoisotopic Mass	186.9704025 g/mol
Topological Polar Surface Area	41.6 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