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L-Histidinol Dihydrochloride
CAS: 1596-64-1 | C6H13Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1596-64-1
Molecular Formula:
C6H13Cl2N3O
Molecular Mass:
214.10 g/mol
Names and Synonyms:
L-Histidinol Dihydrochloride
1H-Imidazole-5-propanol, β-amino-, hydrochloride (1:2), (βS)-
Imidazole-4-propanol, β-amino-, dihydrochloride, L-
1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (S)-
1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (βS)-
L-Histidinol dihydrochloride
L-(-)-Histidinoldihydrochloride
(S)-Histidinol dihydrochloride
(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
(2S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
Identifiers:
SMILES:
Cl.Cl.N[C@H](CO)Cc1cnc[nH]1
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
Key Properties
Melting Point
193-195 °C
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 | 214.10 g/mol | CAS Common Chemistry |
| 214.09600000000003 g/mol | RDKit | |
| 213.043567396 g/mol | RDKit | |
| Canonical SMILES | Cl.OCC(N)CC1=CN=CN1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FRCAFNBBXRWXQA-XRIGFGBMSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | L-Histidinol dihydrochloride | 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 | 74.93 Ų | RDKit |
| LogP | 0.11539999999999978 | RDKit |
| Molar Refractivity | 51.848900000000015 | RDKit |
