CAS 1596-64-1

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Also known as: 1596-64-1, (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol dihydrochloride, Beta-aminoimidazole-4-propanol dihydrochloride, Einecs 216-482-2, (s)-2-amino-3-(4-imidazolyl)propanol dihydrochloride, Imidazole-4-propanol, beta-amino-, dihydrochloride

Molecular Formula

C₆H₁₃Cl₂N₃O

Molecular Weight

214.09 g/mol

InChI Key

FRCAFNBBXRWXQA-XRIGFGBMSA-N

1 2D Structure

CAS 1596-64-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol;dihydrochloride

2.1.2 InChI

InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m0../s1

2.1.3 InChI Key

FRCAFNBBXRWXQA-XRIGFGBMSA-N

2.1.4 Canonical SMILES

C1=C(NC=N1)CC(CO)N.Cl.Cl

2.1.5 Isomeric SMILES

C1=C(NC=N1)C[C@@H](CO)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1596-64-1

2. (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol Dihydrochloride

3. Beta-aminoimidazole-4-propanol Dihydrochloride

4. Einecs 216-482-2

5. (s)-2-amino-3-(4-imidazolyl)propanol Dihydrochloride

6. Imidazole-4-propanol, Beta-amino-, Dihydrochloride

7. (s)-beta-amino-1h-imidazole-4-propanol Dihydrochloride

8. L-histidinol (dihydrochloride)

9. (2s)-2-amino-3-(1h-imidazol-5-yl)propan-1-ol;dihydrochloride

10. L-histidinol 2 Hcl

11. Mfcd00078058

12. L-(-)-histidinol Dihydrochloride

13. (2s)-2-amino-3-(1h-imidazole-1,3-diium-4-yl)propan-1-ol;dichloride

14. (2s)-2-amino-3-(1h-imidazol-4-yl)propan-1-ol Dihydrochloride

15. Histidinol Dihydrochloride

16. Frcafnbbxrwxqa-xrigfgbmsa-n

17. L-histidinol 2hcl

18. L-histidinol Dihcl

19. H-his-ol.2hcl

20. 1h-imidazole-5-propanol, Beta-amino-, Hydrochloride (1:2), (betas)-

21. 1h-imidazole-4-propanol, Beta-amino-, Dihydrochloride, (s)-

22. Bmse000448

23. Schembl2933

24. Dtxsid90880030

25. Chebi:181417

26. 1h-imidazole-4-propanol, Beta-amino-, Dihydrochloride, (s)- (9ci)

27. Akos015962348

28. Cs-w014949

29. Gs-6659

30. Hy-w014233

31. Ac-16617

32. L-histidinol Dihydrochloride, >=98 (tlc)

33. En300-333078

34. H-2500

35. A810054

36. Z2697164739

37. (s)-2-amino-3-(1h-imidazol-4-yl)propan-1-oldihydrochloride

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃Cl₂N₃O
Molecular Weight	214.09 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	74.9
Heavy Atom Count	12
Formal Charge	0
Complexity	99
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	3