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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 11041-94-4, Higenamine hcl, 6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride, (+-)-demethylcoclaurine hydrochloride, Demethylcoclaurine hcl, Mfcd01717353

Molecular Formula

C₁₆H₁₈ClNO₃

Molecular Weight

307.77 g/mol

InChI Key

SWWQQSDRUYSMAR-UHFFFAOYSA-N

FDA UNII

PQ432PID6E

1 2D Structure

Higenamine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

2.1.2 InChI

InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H

2.1.3 InChI Key

SWWQQSDRUYSMAR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Cl

2.2 Other Identifiers

2.2.1 UNII

PQ432PID6E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 11041-94-4

2. Higenamine Hcl

3. 6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline Hydrochloride

4. (+-)-demethylcoclaurine Hydrochloride

5. Demethylcoclaurine Hcl

6. Mfcd01717353

7. Higenamine (hydrochloride)

8. Pq432pid6e

9. 11041-94-4 (hcl)

10. Demethylcoclaurine Hydrochloride

11. 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol Hydrochloride

12. 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol Hydrochloride

13. Demethyl

14. 6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline Hcl

15. 6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, Hydrochloride (1:1)

16. Unii-pq432pid6e

17. Norcoclaurine Hcl

18. 6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, Hydrochloride (1:1)

19. Higenamine?hydrochloride

20. (+-)-1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol Hydrochloride

21. 6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, Hydrochloride, (+-)-

22. Hy-n2037a

23. Dtxsid10911673

24. (+/-)-higenamine Hcl - Natural

25. Bcp07397

26. (+/-)-higenamine Hcl - Synthetic

27. S3960

28. Akos025287070

29. Ccg-267555

30. _x000d_67-dihydroxy-1-(4-hydroxybenzyl)-1234-tetrahydroisoquinoline Hydrochloride

31. 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol Hydrochloride

32. 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol Hydro Chloride (1:1)

33. 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

34. Ac-26395

35. As-10415

36. Sy029900

37. Xh163199

38. Db-059995

39. Cs-0016803

40. Ft-0696741

41. (+/-)-demethylcoclaurine Hydrochloride

42. Demethylcoclaurine Hydrochloride, (+/-)-

43. J-503750

44. Q27286703

45. 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol Hydrochloride

46. 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol--hydrogen Chloride (1/1)

47. 6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, Hydrochloride, (+/-)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈ClNO₃
Molecular Weight	307.77 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	307.0975211 g/mol
Monoisotopic Mass	307.0975211 g/mol
Topological Polar Surface Area	72.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	317
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2