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Regorafenib-d3

CAT: 0572-TRC-R143002-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R143002-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1255386-16-3
Synonyms
4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-(methyl-d3)-2-pyridinecarboxamide
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C(NC1=CC=C(Cl)C(C(F)(F)F)=C1)NC2=C(F)C=C(OC3=CC=NC(C(NC([2H])([2H])[2H])=O)=C3)C=C2
Molecular Formula
C21H12D3ClF4N4O3
Molecular Weight
485.83
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Regorafenib-d3
CAS Number1255386-16-3
PubChem CID49822400
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
Molecular FormulaC21H15ClF4N4O3
Molecular Weight485.8
XLogP4.2
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity686
SMILES
[2H]C([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
InChI
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)/i1D3
InChIKey
FNHKPVJBJVTLMP-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Regorafenib-d3
CAS: 1255386-16-3
CID: 49822400
Formula: C21H15ClF4N4O3
MW: 485.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.8
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass485.0957109
Monoisotopic Mass485.0957109
Topological Polar Surface Area92.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity686
Isotope Atom Count3
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

CatalogName
RM-R071966-01Regorafenib D3
CS-O-10712Regorafenib-d3
CS-O-11142Regorafenib-13C, d3
TMIJ-0124-01Regorafenib-13C-d3
HY-120422S-01N-Desmethyl Regorafenib-d3
RM-R071962-01Regorafenib N-Oxido D3
CS-O-10713Regorafenib N-Oxide-d3
CS-O-11143Regorafenib-13C, d3 N-Oxide
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