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Molecule
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
Identifiers
CAS Registry Number
23256-50-0
SMILES
CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl
InChI Key
MCSPBPXATWBACD-UHFFFAOYSA-N
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)
Names and Synonyms
- Guanabenz Acetate Common Name
- Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-, acetate (1:1) Synonym
- Guanidine, [(2,6-dichlorobenzylidene)amino]-, monoacetate Synonym
- Hydrazinecarboximidamide, 2-[(2,6-dichlorophenyl)methylene]-, monoacetate Synonym
- [(2,6-Dichlorobenzylidene)amino]guanidine acetate Synonym
- Wy 8678 acetate Synonym
- 1-(2,6-Dichlorobenzylideneamino)guanidine acetate Synonym
- BR 750 Synonym
- Guanabenz acetate Synonym
- Wytensin Synonym
- Guanabenz monoacetate Synonym
- Rexitene Synonym
- Tenelid Synonym
- Wytens Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.14 g/mol | CAS Common Chemistry |
| 291.13800000000003 g/mol | RDKit | |
| 291.138 g/mol | RDKit | |
| 291.132 g/mol | chempirical lib | |
| 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 |
| 1.9013 | RDKit | |
| Molar Refractivity | 72.41560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 290.033730984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 291.14 g/mol. Edit any field — others recompute live.
