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Betahistine Dihydrochloride
CAS: 5579-84-0 | C8H14Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5579-84-0
Molecular Formula:
C8H14Cl2N2
Molecular Mass:
209.12 g/mol
Names and Synonyms:
Betahistine Dihydrochloride
2-Pyridineethanamine, N-methyl-, hydrochloride (1:2)
Pyridine, 2-[2-(methylamino)ethyl]-, dihydrochloride
2-Pyridineethanamine, N-methyl-, dihydrochloride
PT 9
Betahistine hydrochloride
2-[2-(Methylamino)ethyl]pyridine dihydrochloride
Serc
Betahistine dihydrochloride
Sinmenier
Betaserc
Vasomotal
Identifiers:
SMILES:
CNCCc1ccccn1.Cl.Cl
InChI:
InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H
Key Properties
Melting Point
148-149 °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 | 209.12 g/mol | CAS Common Chemistry |
| 209.11999999999998 g/mol | RDKit | |
| 208.05340380799998 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=CC=CC1CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=XVDFMHARQUBJRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Betahistine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| LogP | 1.6871 | RDKit |
| Molar Refractivity | 56.36370000000004 | RDKit |
