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Molecule
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
Identifiers
CAS Registry Number
21498-08-8
SMILES
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl
InChI Key
DWWHMKBNNNZGHF-UHFFFAOYSA-N
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
Names and Synonyms
- Lofexidine Hydrochloride Synonym
- 1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-, hydrochloride (1:1) Synonym
- 2-Imidazoline, 2-[1-(2,6-dichlorophenoxy)ethyl]-, monohydrochloride Synonym
- 1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-, monohydrochloride Synonym
- Lofexidine hydrochloride Synonym
- Britlofex Synonym
- Loxacor Synonym
- Lofetensin Synonym
- MDL 14042 Synonym
- Baq 168 Synonym
- 2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.60 g/mol | CAS Common Chemistry |
| 295.5969999999999 g/mol | RDKit | |
| 295.597 g/mol | RDKit | |
| 295.588 g/mol | chempirical lib | |
| 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 |
| 3.1842 | RDKit | |
| Molar Refractivity | 74.10470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 294.00934607600004 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 = 295.60 g/mol. Edit any field — others recompute live.
