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Decarbonyl Rivaroxaban

CAT: 0572-TRC-D213250-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D213250-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
721401-53-2
Synonyms
5-Chloro-N-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-2-thiophencarboxamide; 5-Chloro-N-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-2-thiophenecarboxamide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
O[C@@H](CNC(=O)c1ccc(Cl)s1)CNc2ccc(cc2)N3CCOCC3=O
Molecular Formula
C18 H20 Cl N3 O4 S
Molecular Weight
409.89
InChI
InChI=1S/C18H20ClN3O4S/c19-16-6-5-15(27-16)18(25)21-10-14(23)9-20-12-1-3-13(4-2-12)22-7-8-26-11-17(22)24/h1-6,14,20,23H,7-11H2,(H,21,25)/t14-/m1/s1
Additionnal Information
IUPAC name: 5-chloro-N-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Chloro-N-((2R)-2-hydroxy-3-((4-(3-oxo-4-morpholinyl)phenyl)amino)propyl)-2-thiophenecarboxamide
CAS Number721401-53-2
PubChem CID10001574
IUPAC Name5-chloro-N-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.9
XLogP2.8
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity519
SMILES
C1COCC(=O)N1C2=CC=C(C=C2)NC[C@H](CNC(=O)C3=CC=C(S3)Cl)O
InChI
InChI=1S/C18H20ClN3O4S/c19-16-6-5-15(27-16)18(25)21-10-14(23)9-20-12-1-3-13(4-2-12)22-7-8-26-11-17(22)24/h1-6,14,20,23H,7-11H2,(H,21,25)/t14-/m1/s1
InChIKey
OKMRQXXUAFSBCM-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-N-((2R)-2-hydroxy-3-((4-(3-oxo-4-morpholinyl)phenyl)amino)propyl)-2-thiophenecarboxamide
CAS: 721401-53-2
CID: 10001574
Formula: C18H20ClN3O4S
MW: 409.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.9
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass409.0863050
Monoisotopic Mass409.0863050
Topological Polar Surface Area119 Ų
Heavy Atom Count27
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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