CAS 52605-52-4

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Also known as: 52605-52-4, 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazine hydrochloride, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine monohydrochloride, Trazodone related compound f, Nefazodone related compound a, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride

Molecular Formula

C₁₃H₁₉Cl₃N₂

Molecular Weight

309.7 g/mol

InChI Key

JVLRNANYLVRULL-UHFFFAOYSA-N

FDA UNII

2692F180CJ

1 2D Structure

CAS 52605-52-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride

2.1.2 InChI

InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H

2.1.3 InChI Key

JVLRNANYLVRULL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

2692F180CJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 52605-52-4

2. 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazine Hydrochloride

3. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine Monohydrochloride

4. Trazodone Related Compound F

5. Nefazodone Related Compound A

6. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride

7. 2692f180cj

8. 1-(3-chloropropyl)-4-(3-chlorophenyl)piperazine Hydrochloride

9. Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, Monohydrochloride

10. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazinium Chloride

11. 1-(3-chlorophenyl)-4-(3-chloropropyl) Piperazine Hydrochloride

12. Unii-2692f180cj

13. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (ccp)

14. Einecs 258-038-0

15. Ec 258-038-0

16. Dsstox_cid_31550

17. Dsstox_rid_97435

18. Dsstox_gsid_57761

19. Schembl1254640

20. Chembl3186498

21. Dtxsid9057761

22. Amy3600

23. Tox21_113914

24. Mfcd00067039

25. Akos015897793

26. Ac-7638

27. Cs-w009317

28. Ncgc00262916-01

29. As-13192

30. Bp-12834

31. Cas-52605-52-4

32. Db-018500

33. C1608

34. Ft-0605822

35. Trazodone Related Compound F [usp-rs]

36. Nefazodone Related Compound A [usp-rs]

37. A824629

38. Nefazodone Related Compound A [usp Impurity]

39. Trazodone Related Compound F [usp Impurity]

40. W-105809

41. W-106421

42. Q27254074

43. 1-(3-chlorophenyl)-4-(3-chloropropyl) Piperazine Hcl

44. 1-(3-chlorophenyl)-4-(3-chloro Propyl)piperazine Hydrochloride

45. 1-(3-chlorophenyl)-4-(3-chloroproyl)piperazine Hydrochloride

46. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine Monohydrochloride, 97%

47. Nefazodone Related Compound A, United States Pharmacopeia (usp) Reference Standard

48. Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, Hydrochloride (1:1)

49. Trazodone Related Compound F, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉Cl₃N₂
Molecular Weight	309.7 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	308.061382 g/mol
Monoisotopic Mass	308.061382 g/mol
Topological Polar Surface Area	6.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	218
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	2