Atropine oxide hydrochloride - ≥95% , CAS No.4574-60-1

CAS: 4574-60-1 Cat. No.: A1303196 Molecular Weight: 341.8 EC Number: 224-959-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].Cl
• IUPAC Name: [(1R,5S)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;hydrochloride
• InChIKey: QTRBWTMEQQSFLO-ICPLZUBISA-N
• INCHI: 1S/C17H23NO4.ClH/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15?,16?,18?
• Molecular Weight: 341.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives Trialkyl amine oxides Carboxylic acid esters Trisubstituted amine oxides and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organic zwitterions Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Piperidine - N-alkylpyrrolidine - Benzenoid - Trialkyl amine oxide - Pyrrolidine - Carboxylic acid ester - N-oxide - Organoheterocyclic compound - Trisubstituted n-oxide - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic oxide - Alcohol - Hydrochloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 341.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 341.139 Da
• Monoisotopic Mass: 341.139 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 393.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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