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Sorafenib N-Oxide

CAT: 0572-TRC-S676870-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S676870-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
583840-03-3
Synonyms
2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-, 1-oxide; 4-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxido-pyridin-1-ium-2-carboxamide; Sorafenib N-Oxide
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)cc[n+]1[O-]
Molecular Formula
C21 H16 Cl F3 N4 O4
Molecular Weight
480.82
InChI
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)
Additionnal Information
IUPAC name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Sorafenib N-Oxide
CAS Number583840-03-3
PubChem CID9826472
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.8
XLogP3.6
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity678
SMILES
CNC(=O)C1=[N+](C=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)[O-]
InChI
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)
InChIKey
BQAZCCVUZDIZDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sorafenib N-Oxide
CAS: 583840-03-3
CID: 9826472
Formula: C21H16ClF3N4O4
MW: 480.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.8
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass480.0812172
Monoisotopic Mass480.0812172
Topological Polar Surface Area105 Ų
Heavy Atom Count33
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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A12005-5Sorafenib N-Oxide 5mg
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A12005-10mM-DSorafenib N-Oxide 10mM * 1mL in DMSO
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