Back to Search
Molecule
Lofexidine
CAS: 31036-80-3 · C11H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31036-80-3
- Molecular Formula
- C11H12Cl2N2O
- Molecular Mass
- 259.14 g/mol
Identifiers
CAS Registry Number
31036-80-3
SMILES
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChI Key
KSMAGQUYOIHWFS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12Cl2N2O/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)
Names and Synonyms
- Lofexidine Synonym
- 1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro- Synonym
- 2-Imidazoline, 2-[1-(2,6-dichlorophenoxy)ethyl]- Synonym
- 2-[1-(2,6-Dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole Synonym
- Lofexidine Synonym
- (±)-Lofexidine Synonym
- NIH 10868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.14 g/mol | CAS Common Chemistry |
| 259.13599999999997 g/mol | RDKit | |
| 259.136 g/mol | RDKit | |
| 259.13 g/mol | chempirical lib | |
| Melting Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1OC(C2=NCCN2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12Cl2N2O/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) | CAS Common Chemistry |
| InChI Key | InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lofexidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.7624000000000004 | RDKit |
| 2.7624 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 66.85670000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 258.032668364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 259.14 g/mol. Edit any field — others recompute live.
