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Guanabenz Acetate
CAS: 23256-50-0 | C10H12Cl2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23256-50-0
Molecular Formula:
C10H12Cl2N4O2
Molecular Mass:
291.14 g/mol
Names and Synonyms:
Guanabenz Acetate
Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-, acetate (1:1)
Guanidine, [(2,6-dichlorobenzylidene)amino]-, monoacetate
Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-, monoacetate
[(2,6-Dichlorobenzylidene)amino]guanidine acetate
Wy 8678 acetate
1-(2,6-Dichlorobenzylideneamino)guanidine acetate
BR 750
Guanabenz acetate
Wytensin
Guanabenz monoacetate
Rexitene
Tenelid
Wytens
Identifiers:
SMILES:
CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)
Key Properties
Melting Point
227-229 °C (decomp)
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 | 291.14 g/mol | CAS Common Chemistry |
| 291.13800000000003 g/mol | RDKit | |
| 290.033730984 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.ClC1=CC=CC(Cl)=C1C=NNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MCSPBPXATWBACD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-229 °C (decomp) | CAS Common Chemistry |
| Name | Guanabenz acetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.56 Ų | RDKit |
| LogP | 1.90127 | RDKit |
| Molar Refractivity | 72.41560000000003 | RDKit |
