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5-Hydroxy Dantrolene-d4

CAT: 0572-TRC-H825177-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H825177-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217225-15-4
Synonyms
5-Hydroxy-1-[[[5-(4-nitrophenyl-d4)-2-furanyl]methylene]amino]-2,4-imidazolidine- dione;
Hazard Statement
Harmful if swallowed.
Smiles
O=C(N(/N=C/C1=CC=C(C2=C([2H])C([2H])=C([N+]([O-])=O)C([2H])=C2[2H])O1)C3O)NC3=O
Molecular Formula
C14H6D4N4O6
Molecular Weight
334.28
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Hydroxy Dantrolene-d4
CAS Number1217225-15-4
PubChem CID71748848
IUPAC Name5-hydroxy-1-[(E)-[5-(2,3,5,6-tetradeuterio-4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
Molecular FormulaC14H10N4O6
Molecular Weight334.28
XLogP1.1
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity554
SMILES
[2H]C1=C(C(=C(C(=C1C2=CC=C(O2)/C=N/N3C(C(=O)NC3=O)O)[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21)/b15-7+/i1D,2D,3D,4D
InChIKey
PGORTQZSSAZLCK-SXYDXUJESA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxy Dantrolene-d4
CAS: 1217225-15-4
CID: 71748848
Formula: C14H10N4O6
MW: 334.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.28
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass334.08514104
Monoisotopic Mass334.08514104
Topological Polar Surface Area141 Ų
Heavy Atom Count24
Formal Charge0
Complexity554
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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