Hidrobromuro de N-óxido de escopolamina monohidrato - 98% , CAS No.6106-81-6

CAS: 6106-81-6 Cat. No.: S161250 Peso molecular: 418.28 Número EC: 228-066-8 PubChem CID: 6419978

Synonyms

Hidrobromuro de escopolamina N-óxido monohidrato | DTXCID0025101 | Ácido bencenoacético, alfa-(hidroximetil)-, (1alpha,2beta,4beta,5alpha,7beta)-9-metil-9-oxido-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-il éster, hidrobromuro, (alphaS)- | NSC-61807 | Bencenoac

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

Hidrobromuro de escopolamina N-óxido monohidrato | DTXCID0025101 | Ácido bencenoacético, alfa-(hidroximetil)-, (1alpha, 2beta, 4beta, 5alpha, 7beta)-9-metil-9-oxido-3-oxa-9-azatricyclo(3.3.1.02, 4)non-7-il éster, hidrobromuro, (alphaS)- | NSC-61807 | Bencenoac

Especificaciones y pureza

98%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Nombres e identificadores

• Sonrisas canónicas: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-].Br
• IUPAC Name: [(1R,2R,4S,5S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
• InChIKey: MGNNYKWRWHQLCR-RDYQINQZSA-N
• INCHI: 1S/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+,18?;/m1./s1
• Isómeros SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-].Br
• PubChem CID: 6419978
• Peso molecular: 418.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Piperidines Morpholines N-alkylpyrrolidines Trialkyl amine oxides Carboxylic acid esters Azacyclic compounds Trisubstituted amine oxides and derivatives Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Oxacyclic compounds Hydrobromides Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organopnictogen compounds Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-hydroxy acid - Morpholine - Monocyclic benzene moiety - Oxazinane - Piperidine - N-alkylpyrrolidine - Benzenoid - Trialkyl amine oxide - Pyrrolidine - Carboxylic acid ester - Oxirane - Organoheterocyclic compound - Ether - Dialkyl ether - Trisubstituted n-oxide - Azacycle - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - N-oxide - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic zwitterion - Organic salt - Hydrobromide - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Objetivos asociados (humanos)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 400.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 399.068 Da
• Monoisotopic Mass: 399.068 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3