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Histamine Dihydrochloride
CAS: 56-92-8 | C5H11Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-92-8
Molecular Formula:
C5H11Cl2N3
Molecular Mass:
184.07 g/mol
Names and Synonyms:
Histamine Dihydrochloride
1H-Imidazole-5-ethanamine, hydrochloride (1:2)
Histamine, dihydrochloride
1H-Imidazole-4-ethanamine, dihydrochloride
Histamine dichloride
4-(2-Aminoethyl)imidazole dihydrochloride
Histamine hydrochloride
Histamine chloride
Histaminediium dichloride
Peremin
2-(1H-Imidazol-4-yl)ethylamine dihydrochloride
Ceplene
2-(1H-Imidazol-4-yl)ethanamine dihydrochloride
Histamine dihydrochloride
2-(4-Imidazolyl)ethylamine dihydrochloride
2-(1H-Imidazol-4-yl)ethan-1-amine dihydrochloride
2-(1H-Imidazol-5-yl)ethan-1-amine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.NCCc1cnc[nH]1
InChI:
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
Key Properties
Melting Point
240-243 °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 | 184.07 g/mol | CAS Common Chemistry |
| 184.07000000000005 g/mol | RDKit | |
| 183.03300271199998 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=CNC(=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=PPZMYIBUHIPZOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-243 °C | CAS Common Chemistry |
| Name | Histamine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| LogP | 0.7545000000000002 | RDKit |
| Molar Refractivity | 45.842100000000016 | RDKit |
