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CAS 120511-84-4
Also known as: 120511-84-4, 3,5-bis(2-cyanoprop-2-yl)benzyl bromide, 5-bromomethyl anastrozole, Ois19a3u1g, 2,2'-(5-bromomethyl-1,3-phenylene)-di-(2-methylpropionitrile), 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
Molecular Formula
C15H17BrN2
Molecular Weight
305.21  g/mol
InChI Key
IHXHGCDOJLOZML-UHFFFAOYSA-N
FDA UNII
OIS19A3U1G

1 2D Structure

CAS 120511-84-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
2.1.2 InChI
InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
2.1.3 InChI Key
IHXHGCDOJLOZML-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
2.2 Other Identifiers
2.2.1 UNII
OIS19A3U1G
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 120511-84-4

2. 3,5-bis(2-cyanoprop-2-yl)benzyl Bromide

3. 5-bromomethyl Anastrozole

4. Ois19a3u1g

5. 2,2'-(5-bromomethyl-1,3-phenylene)-di-(2-methylpropionitrile)

6. 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile

7. 5-(bromomethyl)-a,a,a',a'-tetramethyl-1,3-benzenediacetonitrile

8. 2,2-(5-(bromomethyl)benzene-1,3-diyl)bis(2-methylpropanenitrile)

9. 2,2'-[5-(bromomethyl)-1,3-phenylene]bis(2-methylpropanenitrile)

10. 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)phenyl]-2-methylpropanenitrile

11. Anastrozole Impurity D

12. Anastrozole Impurity Iv

13. Unii-ois19a3u1g

14. 3,5-bis(1-cyano-1-methylethyl)benzyl Bromide

15. Anastrozole Impurity C [ep]

16. Amy197

17. Schembl2258695

18. 5-bromomethyl Anastrozole [usp]

19. Dtxsid30468018

20. Bcp08812

21. Mfcd07782114

22. Zinc21986320

23. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)

24. Akos015889686

25. Ac-6804

26. 3,5-bis(2-cyanoprop-2-yl)benzylbromide

27. Ds-15010

28. Db-049866

29. Anastrozole Impurity C [ep Impurity]

30. Cs-0179353

31. Ft-0642941

32. 11b844

33. 3,5-bis-(1-cyano-1-methylethyl)benzylbromide

34. F12198

35. 3,5-bis(1-cyano-1-methylethyl) Benzyl Bromide

36. 5-bromomethyl Anastrozole [usp Impurity]

37. Q-100987

38. 2,2'-(5-bromomethyl-1,3-phenylene)di(2-methylpropionitrile)

39. 5-(bromomethyl)-a,a,a,a-tetramethyl-1,3-benzenediacetonitrile

40. 2,2'-[5-(bromomethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)

41. 2,2-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

42. 2,2\'-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile)

43. 5-bromomethyl-alpha,alpha,alpha,alpha-tetramethyl-1,3-benzenediacetonitrile

44. 2,2'-(5-(bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile) (anastrozole Impurity)

45. 2-[3-(bromomethyl)-5-(1-cyano-1-methylethyl)-phenyl]-2-methylpropanenitrile

46. Alpha , Alpha , Alpha ', Alpha '-tetramethyl-5-bromomethyl-1,3-benzenediacetonitrile

47. Alpha,alpha,alpha',alpha'-tetramethyl-5-bromomethyl-1,3-benzene-diacetonitrile

48. 5-(bromomethyl)-

49. A Inverted Exclamation Mark,

50. A Inverted Exclamation Mark,

51. A Inverted Exclamation Mark,

52. A Inverted Exclamation Mark-tetramethyl-1,3-benzenediacetonitrile

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 305.21 g/mol
Molecular Formula C15H17BrN2
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass304.05751 g/mol
Monoisotopic Mass304.05751 g/mol
Topological Polar Surface Area47.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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120511-84-4
Anastrozole
Innovassynth Technologies (I) Ltd. formerly known as Chemicals Division of Indian Organic Chemicals Ltd. ...
Innovassynth Technologies (I) Ltd. formerly known as Chemicals Division of Indian Organic Chemicals Ltd. came in to existence since 1st August 2002. It is a part of the well-known business group involved in activities like polyester fiber, polymers, pre-forms, and computer software among others. The company is catering to the needs of customers in the area of 'knowledge based R & D services' for the last 5 years, which include: Contract R & D, Custom Synthesis and Contract Manufacture In a very short period the company has established its name as a reliable partner in above area of activities and has joined hands with many prestigious companies in the field. The company has identified NUCLEOSIDES as a niche area and earned reputation as a supplier of various protected Nucleosides and a partner for Process research. The company is involved in business with well-known companies in various fields like pharmaceuticals, perfumes, agro chemicals, and fine and specialty chemicals. With two sites at its disposal, one already active at Khopoli near Mumbai and the other in the development stage at Chennai. It has already set up a cGMP Pilot Plant Facility where 10-15 Kg batch size is possible. It is going for US FDA approval in near future.
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OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...
OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners
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Prajna is an innovation driven pharmaceutical company. We dedicated to Research, Process development and ...
Prajna is an innovation driven pharmaceutical company. We dedicated to Research, Process development and Manufacturing APIs and Advanced Intermediates for Active Pharmaceutical Ingredients (APIs) for the global pharmaceutical companies. It provides value-added services in Contract Research, Custom Synthesis, and Specialties Scientific technology (Green Process, APIs Process Development, Polymorphism, Crystallisation and Purification) for Pharmaceutical and Life Sciences industry.
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