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Molecule
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
Identifiers
CAS Registry Number
14663-23-1
SMILES
O=C1N=C(O)CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na]
InChI Key
BDZCLIOURDFSFQ-UHFFFAOYSA-N
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);
Names and Synonyms
- Dantrolene Sodium Synonym
- 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt (1:1) Synonym
- Hydantoin, 1-[[5-(p-nitrophenyl)furfurylidene]amino]-, sodium salt Synonym
- 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt Synonym
- F 440 Synonym
- Dantrolene sodium Synonym
- Dantrium Synonym
- Sodium dantrolene Synonym
- Ryanodex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.25 g/mol | CAS Common Chemistry |
| 337.24700000000007 g/mol | RDKit | |
| 337.247 g/mol | RDKit | |
| 338.255 g/mol | chempirical lib | |
| 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 |
| 112.56 Ų | chempirical lib | |
| LogP | 2.2 | RDKit |
| Molar Refractivity | 86.31220000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 337.0548887 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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120
100
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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
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MW = 337.25 g/mol. Edit any field — others recompute live.
