Back to Search
Dantrolene Sodium
CAS: 14663-23-1 | C14H10N4NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14663-23-1
Molecular Formula:
C14H10N4NaO5
Molecular Mass:
337.25 g/mol
Names and Synonyms:
Dantrolene Sodium
2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt (1:1)
Hydantoin, 1-[[5-(p-nitrophenyl)furfurylidene]amino]-, sodium salt
2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt
F 440
Dantrolene sodium
Dantrium
Sodium dantrolene
Ryanodex
Identifiers:
SMILES:
O=C1N=C(O)CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na]
InChI:
InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);
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 | 337.25 g/mol | CAS Common Chemistry |
| 337.24700000000007 g/mol | RDKit | |
| 337.0548887 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NC(=O)CN1N=CC=2OC(=CC2)C=3C=CC(=CC3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=BDZCLIOURDFSFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dantrolene sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.54 Ų | RDKit |
| LogP | 2.2 | RDKit |
| Molar Refractivity | 86.31220000000002 | RDKit |
