Edoxaban-Tosylat-Monohydrat - ≥97% , CAS No.1229194-11-9

CAS: 1229194-11-9 Cat. No.: E172755 Summenformel: C₃₁H₄₀ClN₇O₈S₂ Molekulargewicht: 738.3 EG-Nummer: 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

Lagerung bei -20°C, Argon geladen

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Lagerung bei -20°C, Argon geladen

Verschickt in

Eistruhe + Eispads

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528769977
• Kanonisches Lächeln: 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
• Isomere 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
• Molekulargewicht: 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
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Chloroform (Very Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
• Empfindlichkeit: Moisture sensitive.
• Schmelzpunkt (°C): >252°C (dec.)
• Molekulargewicht: 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