Edoxaban tosylate Monohydrate - 10mM in DMSO , CAS No.1229194-11-9

CAS: 1229194-11-9 Cat. No.: E420991 Molecular Weight: 738.3 EC Number: 991-362-7

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class 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
• Class: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): >252°C (dec.)
• Molecular Weight: 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

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