Edoxaban tosylate Monohydrate - ≥97% , CAS No.1229194-11-9

CAS: 1229194-11-9 Cat. No.: E172755 Formule: C₃₁H₄₀ClN₇O₈S₂ Poids moléculaire: 738.3 Numéro CE: 991-362-7

GRADE & PURITY ≥97%

Synonyms

N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonic acid monohydrate | CCG-270422 | D09546 | N1-(5-Chloropyridin-2-yl)-N

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide p-toluenesulfonic acid monohydrate | CCG-270422 | D09546 | N1-(5-Chloropyridin-2-yl)-N

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 528769977
• Sourires canoniques: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C.O
• IUPAC Name: N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate
• InChIKey: PSMMNJNZVZZNOI-SJILXJHISA-N
• INCHI: 1S/C24H30ClN7O4S.C7H8O3S.H2O/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1
• Isomères SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C.O
• Poids moléculaire: 738.3
• Reaxy-Rn: 48546181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48546181&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Alpha amino acid amides p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Thiazolecarboxamides 2-heteroaryl carboxamides N-arylamides Aralkylamines Pyridines and derivatives Aryl chlorides Imidolactams Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Not available
• Substituents: Alpha-amino acid amide - Gamma amino acid or derivatives - P-methylbenzenesulfonate - Benzenesulfonate - Alpha-amino acid or derivatives - Tosyl compound - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - N-arylamide - Thiazolecarboxylic acid or derivatives - 2-heteroaryl carboxamide - Thiazolecarboxamide - Aralkylamine - Toluene - Pyridine - Imidolactam - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Thiazole - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• External Descriptors: hydrate

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

Propriétés chimiques et physiques

• Solubilité: Chloroform (Very Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
• Sensibilité: Moisture sensitive.
• Point de fusion (°C): >252°C (dec.)
• Poids moléculaire: 738.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 737.207 Da
• Monoisotopic Mass: 737.207 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 3

XLogP3