Anaspaz - ≥95% , CAS No.6835-16-1

CAS: 6835-16-1 Cat. No.: A1267416 Fórmula: C₃₄H₅₂N₂O₁₂S Peso molecular: 712.8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3.O.O.OS(=O)(=O)O
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;sulfuric acid;dihydrate
• InChIKey: BXSVDJUWKSRQMD-OMLVBYQESA-N
• INCHI: 1S/2C17H23NO3.H2O4S.2H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);2*1H2/t2*13-,14+,15?,16-;;;/m11.../s1
• Peso molecular: 712.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Beta hydroxy acids and derivatives Piperidines Organic sulfuric acids N-alkylpyrrolidines Benzene and substituted derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Sulfuric acid - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - N-alkylpyrrolidine - Piperidine - Pyrrolidine - Organic sulfuric acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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

• Peso molecular: 712.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 712.324 Da
• Monoisotopic Mass: 712.324 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 5

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