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Histidine, Hydrochloride (1:1)
CAS: 6459-59-2 | C6H10ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6459-59-2
Molecular Formula:
C6H10ClN3O2
Molecular Mass:
191.62 g/mol
Names and Synonyms:
Histidine, Hydrochloride (1:1)
Histidine, hydrochloride (1:1)
Histidine, monohydrochloride, DL-
DL-Histidine, monohydrochloride
Histidine, monohydrochloride
DL-Histidine hydrochloride
NSC 206275
2-Amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride
Identifiers:
SMILES:
Cl.NC(Cc1cnc[nH]1)C(=O)O
InChI:
InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H
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 | 191.62 g/mol | CAS Common Chemistry |
| 191.61800000000002 g/mol | RDKit | |
| 191.04615424 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QZNNVYOVQUKYSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Histidine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.0 Ų | RDKit |
| LogP | -0.2141 | RDKit |
| Molar Refractivity | 45.15090000000001 | RDKit |
