Rivaroxaban-d4 - ≥95 atom% D,≥98% , CAS No.1132681-38-9

CAS: 1132681-38-9 Cat. No.: R379847 Fórmula: C₁₉H₁₄D₄ClN₃O₅S Peso molecular: 439.91 PubChem CID: 25255944

GRADE & PURITY ≥95 atom% D,≥98%

Synonyms

AKOS040736674 | 1132681-38-9 | BAY 59-7939-d4 | DTXSID60649494 | 5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)(~2~H_4_)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide | HY-50903S | Rivaroxaban D4 | 5-chloro-N-[[(5S)-2-oxo-3-[2,3,5,6-tetrad

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Rivaroxaban-d4 is a novel labeled antithrombotic agent. A highly potent and selective, direct FXa inhibitor.
Rivaroxaban-d4is a potent and selective inhibitor of FXa

Specifications

Sinónimos

AKOS040736674 | 1132681-38-9 | BAY 59-7939-d4 | DTXSID60649494 | 5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)(~2~H_4_)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide | HY-50903S | Rivaroxaban D4 | 5-chloro-N-[[(5S)-2-oxo-3-[2,3,5,6-tetrad

Especificaciones y pureza

≥95 atom% D,≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95 atom% D,≥98%

Nombres e identificadores

Pubchem Sid

508812520

Sonrisas canónicas

C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl

IUPAC Name

5-chloro-N-[[(5S)-2-oxo-3-[2,3,5,6-tetradeuterio-4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

InChIKey

KGFYHTZWPPHNLQ-UJCPGTITSA-N

INCHI

1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1/i1D,2D,3D,4D

Isómeros SMILES

[2H]C1=C(C(=C(C(=C1N2CCOCC2=O)[2H])[2H])N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl)[2H]

PubChem CID

25255944

Peso molecular

439.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Thiophene carboxamides 2-heteroaryl carboxamides 2,5-disubstituted thiophenes Oxazolidinones Aryl chlorides Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Carbamic acid ester - Thiophene - Heteroaromatic compound - Tertiary carboxylic acid amide - Oxazolidine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Chloroform and DMSO
• Punto de fusión (°C): 224-225° C
• Peso molecular: 439.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 439.091 Da
• Monoisotopic Mass: 439.091 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1