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Molecule
Ligustrazine Hydrochloride
CAS: 76494-51-4 · C8H13ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76494-51-4
- Molecular Formula
- C8H13ClN2
- Molecular Mass
- 172.66 g/mol
Identifiers
CAS Registry Number
76494-51-4
SMILES
Cc1nc(C)c(C)nc1C.Cl
InChI Key
RQKFOGXUTRDQPB-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H
Names and Synonyms
- Ligustrazine Hydrochloride Synonym
- Pyrazine, 2,3,5,6-tetramethyl-, hydrochloride (1:?) Synonym
- Pyrazine, tetramethyl-, hydrochloride Synonym
- Tetramethylpyrazine hydrochloride Synonym
- Chuanxiongzine hydrochloride Synonym
- Ligustrazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.66 g/mol | CAS Common Chemistry |
| 172.659 g/mol | RDKit | |
| 172.656 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C(=C(N=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RQKFOGXUTRDQPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ligustrazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.1320800000000006 | RDKit |
| 2.1321 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 48.22800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.076726096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13ClN2.
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Hydrazine, (2,3-Dimethylphenyl)-, Hydrochloride (1:1)
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Hydrazine, (2,5-Dimethylphenyl)-, Hydrochloride (1:1)
CAS 56737-78-1
Hydrazine, (2-ethylphenyl)-, hydrochloride (1:?)
CAS 58711-02-7
Hydrazine, (3,5-Dimethylphenyl)-, Hydrochloride (1:1)
CAS 60481-36-9
