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Molecule
Flurazepam Hydrochloride
CAS: 1172-18-5 · C21H25Cl3FN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1172-18-5
- Molecular Formula
- C21H25Cl3FN3O
- Molecular Mass
- 460.81 g/mol
Identifiers
CAS Registry Number
1172-18-5
SMILES
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChI Key
ZIIJJOPLRSCQNX-UHFFFAOYSA-N
InChI
InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H
Names and Synonyms
- Flurazepam Hydrochloride Common Name
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-, hydrochloride (1:2) Synonym
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(o-fluorophenyl)-1,3-dihydro-, dihydrochloride Synonym
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-, dihydrochloride Synonym
- Ro 5-6901 Synonym
- 7-Chloro-1-[2-(diethylamino)ethyl]-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one dihydrochloride Synonym
- Dalmane Synonym
- Flurazepam hydrochloride Synonym
- 7-Chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one dihydrochloride Synonym
- ID 480 Synonym
- Flurazepam dihydrochloride Synonym
- Dalmadorm Synonym
- Dalmate Synonym
- Lunipax Synonym
- Insumin Synonym
- Dormodor Synonym
- Benozil Synonym
- Felson Synonym
- Somlan Synonym
- NSC 78559 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.81 g/mol | CAS Common Chemistry |
| 460.80800000000016 g/mol | RDKit | |
| 460.808 g/mol | RDKit | |
| 460.799 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N(C=2C=CC(Cl)=CC2C(=NC1)C=3C=CC=CC3F)CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZIIJJOPLRSCQNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-220 °C | CAS Common Chemistry |
| Name | Flurazepam hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.91 Ų | RDKit |
| 35.45 Ų | chempirical lib | |
| LogP | 4.848500000000006 | RDKit |
| 4.8485 | RDKit | |
| Molar Refractivity | 122.99500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 459.10472368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 460.81 g/mol. Edit any field — others recompute live.
