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Also known as: 123333-71-1, Dl-histidine monohydrochloride monohydrate, 2-amino-3-(1h-imidazol-4-yl)propanoic acid hydrochloride hydrate, 2-amino-3-(1h-imidazol-5-yl)propanoic acid;hydrate;hydrochloride, Dl-histidine hydrochloride 1-hydrate, L-histidine hcl monohydrate

Molecular Formula

C₆H₁₂ClN₃O₃

Molecular Weight

209.63 g/mol

InChI Key

CMXXUDSWGMGYLZ-UHFFFAOYSA-N

1 2D Structure

Dl-Histidine Monohydrochloride Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride

2.1.2 InChI

InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2

2.1.3 InChI Key

CMXXUDSWGMGYLZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 123333-71-1

2. Dl-histidine Monohydrochloride Monohydrate

3. 2-amino-3-(1h-imidazol-4-yl)propanoic Acid Hydrochloride Hydrate

4. 2-amino-3-(1h-imidazol-5-yl)propanoic Acid;hydrate;hydrochloride

5. Dl-histidine Hydrochloride 1-hydrate

6. L-histidine Hcl Monohydrate

7. Histidine, Chloride, Hydrate

8. Mfcd00151028

9. D,l-his.hcl.h2o

10. Schembl50269

11. Ccris 7814

12. D-histidine Hydrochloride Hydrate

13. Dtxsid10924465

14. Dl-histidine Hydrochloride Hydrate

15. L-histidine, Hydrochloride, Hydrate

16. Dl-histidine Hydrochloride Monohydrate

17. Akos016890704

18. Cs-w015138

19. Dl-histidinemonohydrochloridemonohydrate

20. As-14792

21. Db-041722

22. Dl-histidine, Monohydrochloride, Monohydrate

23. Ft-0627600

24. Ft-0643003

25. A805051

26. Dl-histidine Monohydrochloride Monohydrate, >=99% (tlc)

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₂ClN₃O₃
Molecular Weight	209.63 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	209.0567189 g/mol
Monoisotopic Mass	209.0567189 g/mol
Topological Polar Surface Area	93 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	151
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	3