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Flurazepam Hydrochloride
CAS: 1172-18-5 | C21H25Cl3FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1172-18-5
Molecular Formula:
C21H25Cl3FN3O
Molecular Mass:
460.81 g/mol
Names and Synonyms:
Flurazepam Hydrochloride
2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-, hydrochloride (1:2)
2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(o-fluorophenyl)-1,3-dihydro-, dihydrochloride
2H-1,4-Benzodiazepin-2-one, 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-, dihydrochloride
Ro 5-6901
7-Chloro-1-[2-(diethylamino)ethyl]-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one dihydrochloride
Dalmane
Flurazepam hydrochloride
7-Chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one dihydrochloride
ID 480
Flurazepam dihydrochloride
Dalmadorm
Dalmate
Lunipax
Insumin
Dormodor
Benozil
Felson
Somlan
NSC 78559
Identifiers:
SMILES:
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
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
Key Properties
Melting Point
190-220 °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 | 460.81 g/mol | CAS Common Chemistry |
| 460.80800000000016 g/mol | RDKit | |
| 459.10472368 g/mol | RDKit | |
| 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 |
| LogP | 4.848500000000006 | RDKit |
| Molar Refractivity | 122.99500000000002 | RDKit |
