CAS 74163-81-8

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Chemistry

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Also known as: 74163-81-8, L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, L-porretine, H-tic-oh, (s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

Molecular Formula

C₁₀H₁₁NO₂

Molecular Weight

177.20 g/mol

InChI Key

BWKMGYQJPOAASG-VIFPVBQESA-N

FDA UNII

737G46U1NP

1 2D Structure

CAS 74163-81-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1

2.1.3 InChI Key

BWKMGYQJPOAASG-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1C(NCC2=CC=CC=C21)C(=O)O

2.1.5 Isomeric SMILES

C1[C@H](NCC2=CC=CC=C21)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

737G46U1NP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 74163-81-8

2. L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

3. (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

4. L-porretine

5. H-tic-oh

6. (s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid

7. (s)-(-)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

8. (3s)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic Acid

9. S-(-)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

10. 3-isoquinolinecarboxylic Acid, 1,2,3,4-tetrahydro-, (3s)-

11. 737g46u1np

12. 1,2,3,4-tetrahydroisoquinoline-3(s)-carboxylic Acid

13. (-)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

14. (s)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic Acid

15. 1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid, (s)-

16. (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid

17. Mfcd00144533

18. L-tic

19. Unii-737g46u1np

20. H-l-tic-oh

21. (r)-(+)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

22. Schembl288272

23. S-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid

24. Chembl447576

25. Act01929

26. Cs-d1187

27. Str03867

28. Zinc3881715

29. Akos016842273

30. Ts-02454

31. A9522

32. Am20060719

33. J1119

34. T1515

35. 163t818

36. J-650310

37. L-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid

38. Q-103215

39. 1,2,3,4-tetrahydro-3(s)-isoquinolinecarboxylic Acid

40. 1,2,3,4-tetrahydroisoquinoline-(3s)-carboxylic Acid

41. Q27266148

42. S-1,2,3,4-tetrahydro-3-isoquinoline Carboxylic Acid

43. (3s)-1,2,3,4-tetrahydro-3-isoquinolinecarbocylic Acid

44. (3s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid

45. L-(3s)1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid

46. Quinapril Hydrochloride Impurity A [ep Impurity]

47. Z1696862396

48. (s)-(-)-1,2,3,4-tetrahydro-3-isoquindinecarboxylic Acid

49. (s)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic Acid

50. (s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid, 97%

51. 1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid, (-)-

52. 1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid, (3s)-

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₂
Molecular Weight	177.20 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	177.078978594 g/mol
Monoisotopic Mass	177.078978594 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1