Dantrolene sodium hemiheptahydrate
Basic information
- CAS
24868-20-0- Standard SMILES
O.O.O.O.O.O.O.O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na+].[Na+]- InChIKey
LTWQNYPDAUSXBC-CDJGKPBYSA-L- Molecular formula
- C28H32N8Na2O17
- Average molar mass
- 798.6 g/mol
- Monoisotopic mass
- 798.16808015
Overview
Dantrolene sodium hemiheptahydrate is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).
Names & identifiers
- Preferred name
- Dantrolene sodium hemiheptahydrate
- IUPAC
- disodium;bis(3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate);heptahydrate
- English name
- Dantrolene sodium
- Molecular formula
- C14H13N4NaO6
- Molecular weight
- 356.27
Names & synonyms
Dantrolene sodium hemiheptahydrate24868-20-0Dantrolen1-((5-(p-Nitrophenyl)furfurylidene)amino)hydantoin sodium salt hydrateMFCD07357270F 440DantrixDantrolene, Sodium Salt Hemiheptahydrate2,4-Imidazolidinedione, 1-(((5-(4-nitrophenyl)-2-furanyl)methylene)amino)-, sodium salt, hydrate (2:7)Dantrolene (sodium hemiheptahydrate)DANTROLENE SODIUM [VANDF]DANTROLENE SODIUM [WHO-DD]
Show more names
C14069DANTRIUMN-L-alanyl-DANTROLENE NASODIUM DANTROLENEDANTROLENE SODIUMDANTROLENE SODIUM HYDRATEDantrolene Sodium (100 mg)Dantrolene sodium USP/EP/BPDantrolene Sodium (1163151)
UNII-287M0347EVDantrium (TN)Ryanodex (TN)Dantrolene sodium [USAN:USP:BAN:JAN]Dantrolene sodium (USP)C28H32N8Na2O17DANTROLENE SODIUM [USAN]DANTROLENE SODIUM [MART.]
Properties
Computed structural properties
- Topological polar surface area
- 261 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 6
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Melting point
- 230 °C · >230°C
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly, Heated, Sonicated)
- form
- Solid
- color
- Yellow to Dark Yellow
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C14H10N4O5.Na.H2O.H/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);;1H2;/b15-7+;;;
- InChIKey
- FNWJBGOLSPMRSF-HFUUWOKWSA-N
- SMILES
- C(/C1=CC=C(C2C=CC(N(=O)=O)=CC=2)O1)=N\N1C(NC(=O)C1)=O.[NaH].O
- CAS DataBase Reference
- 24868 · 24868-20-0(CAS DataBase Reference)
- FDA UNII
- 287 M0347EV · 287M0347EV
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Protein binding
- High (mainly to albumin
- Excreted unchanged in urine
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 2
- rtecs
- MU3875000
- hs_code
- 2934990002
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesDantrolene Sodium Salt Hemiheptahydrate is a muscle relaxant (skeletal). Used in the treatment of malignant hyperthermia.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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