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Molecule
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
Identifiers
CAS Registry Number
29110-48-3
SMILES
Cl.N=C(N)N=C(O)Cc1c(Cl)cccc1Cl
InChI Key
DGFYECXYGUIODH-UHFFFAOYSA-N
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
Names and Synonyms
- Guanfacine Hydrochloride Common Name
- LON 798 Synonym
- Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, hydrochloride (1:1) Synonym
- Benzeneacetamide, N-(aminoiminomethyl)-2,6-dichloro-, monohydrochloride Synonym
- [(2,6-Dichlorophenyl)acetyl]guanidine monohydrochloride Synonym
- 2,6-Dichlorophenylacetylguanidine hydrochloride Synonym
- BS 100-141 Synonym
- N-Amidino-2-(2,6-dichlorophenyl)acetamide hydrochloride Synonym
- Guanfacine hydrochloride Synonym
- Estulic Synonym
- Tenex Synonym
- Tenex (pharmaceutical) Synonym
- SPD 503 Synonym
- INTUNIV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.56 g/mol | CAS Common Chemistry |
| 282.558 g/mol | RDKit | |
| 282.549 g/mol | chempirical lib | |
| 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 |
| 82.46 Ų | RDKit | |
| LogP | 2.8076700000000008 | RDKit |
| 2.8077 | RDKit | |
| Molar Refractivity | 69.39190000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 280.98894498 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 282.56 g/mol. Edit any field — others recompute live.
