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Tofisopam
CAS: 22345-47-7 | C22H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22345-47-7
Molecular Formula:
C22H26N2O4
Molecular Mass:
382.46 g/mol
Names and Synonyms:
Tofisopam
5H-2,3-Benzodiazepine, 1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-
1-(3,4-Dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
Tofisopam
Grandaxin
EGYT 341
7,8-Dimethoxy-1-(3,4-dimethoxyphenyl)-5-ethyl-4-methyl-5H-2,3-benzodiazepine
Seriel
1-(3,4-Dimethoxyphenyl)-4-methyl-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine
Nodeprine
1-(3,4-Dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-benzo[d][1,2]diazepine
Identifiers:
SMILES:
CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChI:
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
Key Properties
Melting Point
156.5 °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 | 382.46 g/mol | CAS Common Chemistry |
| 382.4600000000002 g/mol | RDKit | |
| 382.18925731199994 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(C)C(C=2C=C(OC)C(OC)=CC2C1C=3C=CC(OC)=C(OC)C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUJBDQSFYCKFAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.5 °C | CAS Common Chemistry |
| Name | Tofisopam | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.640000000000015 Ų | RDKit |
| LogP | 4.441500000000004 | RDKit |
| Molar Refractivity | 110.87200000000006 | RDKit |
