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Guanfacine Hydrochloride
CAS: 29110-48-3 | C9H10Cl3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29110-48-3
Molecular Formula:
C9H10Cl3N3O
Molecular Mass:
282.56 g/mol
Names and Synonyms:
Guanfacine Hydrochloride
LON 798
Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, hydrochloride (1:1)
Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, monohydrochloride
[(2,6-Dichlorophenyl)acetyl]guanidine monohydrochloride
2,6-Dichlorophenylacetylguanidine hydrochloride
BS 100-141
N-Amidino-2-(2,6-dichlorophenyl)acetamide hydrochloride
Guanfacine hydrochloride
Estulic
Tenex
Tenex (pharmaceutical)
SPD 503
INTUNIV
Identifiers:
SMILES:
Cl.N=C(N)N=C(O)Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H
Key Properties
Melting Point
213-216 °C
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 | 282.56 g/mol | CAS Common Chemistry |
| 282.558 g/mol | RDKit | |
| 280.98894498 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC(=N)N)CC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DGFYECXYGUIODH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-216 °C | CAS Common Chemistry |
| Name | Guanfacine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.46000000000001 Ų | RDKit |
| LogP | 2.8076700000000008 | RDKit |
| Molar Refractivity | 69.39190000000002 | RDKit |
