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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 91-21-4, Tetrahydroisoquinoline, 1,2,3,4-tetrahydro-isoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-, Mfcd00006896, 3,4-dihydro-1h-isoquinoline

Molecular Formula

C₉H₁₁N

Molecular Weight

133.19 g/mol

InChI Key

UWYZHKAOTLEWKK-UHFFFAOYSA-N

FDA UNII

56W89FBX3E

1 2D Structure

Tetrahydroisoquinolin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3,4-tetrahydroisoquinoline

2.1.2 InChI

InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

2.1.3 InChI Key

UWYZHKAOTLEWKK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCC2=CC=CC=C21

2.2 Other Identifiers

2.2.1 UNII

56W89FBX3E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2,3,4-tetrahydro-2-azanaphthalene

2. 3,4-dihydro-1h-isoquinoline

3. Hcl Of 1,2,3,4-tetrahydroisoquinoline

4. Isoquinoline, 1,2,3,4-tetrahydro-

5. Tetrahydroisoquinoline

2.3.2 Depositor-Supplied Synonyms

1. 91-21-4

2. Tetrahydroisoquinoline

3. 1,2,3,4-tetrahydro-isoquinoline

4. Isoquinoline, 1,2,3,4-tetrahydro-

5. Mfcd00006896

6. 3,4-dihydro-1h-isoquinoline

7. 1,2,3,4-tetrahydro-2-azanaphthalene

8. 1,2,3,4-tetrahydro Isoquinoline

9. 1,2,3,4-tetrahydro-2-isoquinoline

10. Chembl14346

11. 56w89fbx3e

12. Nsc-15312

13. Tetrahydro-isoquinoline

14. Einecs 202-050-0

15. Nsc 15312

16. Brn 0116156

17. Ai3-15931

18. Tetrahyroisoquinoline

19. Dsstox_cid_6115

20. Thiq 6

21. Ec 202-050-0

22. Dsstox_rid_78022

23. Unii-56w89fbx3e

24. Dsstox_gsid_26115

25. Racemic Tetrahydroisoquinoline

26. Schembl19085

27. Wln: T66 Cmt&j

28. 5-20-06-00320 (beilstein Handbook Reference)

29. 1,3,4-tetrahydroisoquinoline

30. 1,2,3,4-tetrahydroleucoline

31. 3,4-dihydro-1 H-isoquinoline

32. Dtxsid6026115

33. 1,2,3,4 Tetrahydroisoquinoline

34. 1,2,3,4-tetrahydroisochinoline

35. 1,2.3.4-tetrahydroisoquinoline

36. Bdbm13016

37. Chebi:125498

38. 1,2,3,4- Tetrahydroisoquinoline

39. 1,2,3,4-?tetrahydroisoquinoline

40. 1,2,3,4-tetra-hydroisoquinoline

41. 1,2,3,4,-tetrahydro-isoquinoline

42. 1,2,3,4-tetrahydro-iso-quinoline

43. Act05258

44. Nsc15312

45. Zinc3860771

46. Tox21_200374

47. 1, 2, 3, 4-tetrahydroisoquinoline

48. Stl182848

49. 1, 2, 3, 4 Tetrahydroisoquinoline

50. 1, 2, 3, 4-tetrahydro-isoquinoline

51. Akos000119066

52. Cs-w002013

53. 1,2,3,4-tetrahydroisoquinoline, 95%

54. Cas-91-21-4

55. Ncgc00091283-01

56. Ncgc00091283-02

57. Ncgc00257928-01

58. Sy001156

59. Ts-01726

60. Db-005616

61. Ft-0600443

62. T1676

63. L001004

64. Q411677

65. Q-102336

66. W-100315

67. Brd-k18436203-001-01-4

68. Z57834231

69. F2190-0352

70. 2ck

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁N
Molecular Weight	133.19 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	133.089149355 g/mol
Monoisotopic Mass	133.089149355 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	111
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

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