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L-Histidine Hydrochloride Monohydrate
CAS: 5934-29-2 | C6H12ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5934-29-2
Molecular Formula:
C6H12ClN3O3
Molecular Mass:
209.63 g/mol
Names and Synonyms:
L-Histidine Hydrochloride Monohydrate
L-Histidine, hydrochloride, hydrate (1:1:1)
Histidine, monohydrochloride, monohydrate, L-
L-Histidine, monohydrochloride, monohydrate
L-Histidine hydrochloride monohydrate
L-Histidine monohydrate monohydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O.O
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/t5-;;/m0../s1
Key Properties
Melting Point
251-252 °C (decomp) @ Solvent: Hydrochloric acid, 0.2N
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.63 g/mol | CAS Common Chemistry |
| 209.633 g/mol | RDKit | |
| 209.056718924 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CN=CN1.O | CAS Common Chemistry |
| 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/t5-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMXXUDSWGMGYLZ-XRIGFGBMSA-N | CAS Common Chemistry |
| Melting Point | 251-252 °C (decomp) @ Solvent: Hydrochloric acid, 0.2N | CAS Common Chemistry |
| Name | L-Histidine hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.5 Ų | RDKit |
| LogP | -1.0388 | RDKit |
| Molar Refractivity | 48.76470000000001 | RDKit |
