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Molecule
Betahistine Dihydrochloride
CAS: 5579-84-0 · C8H14Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5579-84-0
- Molecular Formula
- C8H14Cl2N2
- Molecular Mass
- 209.12 g/mol
Identifiers
CAS Registry Number
5579-84-0
SMILES
CNCCc1ccccn1.Cl.Cl
InChI Key
XVDFMHARQUBJRE-UHFFFAOYSA-N
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
Names and Synonyms
- Betahistine Dihydrochloride Synonym
- 2-Pyridineethanamine, N-methyl-, hydrochloride (1:2) Synonym
- Pyridine, 2-[2-(methylamino)ethyl]-, dihydrochloride Synonym
- 2-Pyridineethanamine, N-methyl-, dihydrochloride Synonym
- PT 9 Synonym
- Betahistine hydrochloride Synonym
- 2-[2-(Methylamino)ethyl]pyridine dihydrochloride Synonym
- Serc Synonym
- Betahistine dihydrochloride Synonym
- Sinmenier Synonym
- Betaserc Synonym
- Vasomotal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.12 g/mol | CAS Common Chemistry |
| 209.11999999999998 g/mol | RDKit | |
| 209.114 g/mol | chempirical lib | |
| 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 |
| 24.39 Ų | chempirical lib | |
| LogP | 1.6871 | RDKit |
| Molar Refractivity | 56.36370000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 208.05340380799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 209.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14Cl2N2.
