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Lofexidine Hydrochloride
CAS: 21498-08-8 | C11H13Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21498-08-8
Molecular Formula:
C11H13Cl3N2O
Molecular Mass:
295.60 g/mol
Names and Synonyms:
Lofexidine Hydrochloride
1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-, hydrochloride (1:1)
2-Imidazoline, 2-[1-(2,6-dichlorophenoxy)ethyl]-, monohydrochloride
1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-, monohydrochloride
Lofexidine hydrochloride
Britlofex
Loxacor
Lofetensin
MDL 14042
Baq 168
2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole hydrochloride
Identifiers:
SMILES:
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl
InChI:
InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H
Key Properties
Melting Point
221-223 °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 | 295.60 g/mol | CAS Common Chemistry |
| 295.5969999999999 g/mol | RDKit | |
| 294.00934607600004 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=CC(Cl)=C1OC(C2=NCCN2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DWWHMKBNNNZGHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C | CAS Common Chemistry |
| Name | Lofexidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.62 Ų | RDKit |
| LogP | 3.184200000000002 | RDKit |
| Molar Refractivity | 74.10470000000002 | RDKit |
