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Ligustrazine Hydrochloride
CAS: 76494-51-4 | C8H13ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76494-51-4
Molecular Formula:
C8H13ClN2
Molecular Mass:
172.66 g/mol
Names and Synonyms:
Ligustrazine Hydrochloride
Pyrazine, 2,3,5,6-tetramethyl-, hydrochloride (1:?)
Pyrazine, tetramethyl-, hydrochloride
Tetramethylpyrazine hydrochloride
Chuanxiongzine hydrochloride
Ligustrazine hydrochloride
Identifiers:
SMILES:
Cc1nc(C)c(C)nc1C.Cl
InChI:
InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H
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 | 172.66 g/mol | CAS Common Chemistry |
| 172.659 g/mol | RDKit | |
| 172.076726096 g/mol | RDKit | |
| 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 |
| LogP | 2.1320800000000006 | RDKit |
| Molar Refractivity | 48.22800000000003 | RDKit |
