Methylatropine Nitrate , CAS No.52-88-0

CAS: 52-88-0 Cat. No.: M1051950 Molecular Weight: 366.41 EC Number: 200-156-1 PubChem CID: 657381

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-]
• IUPAC Name: [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;nitrate
• InChIKey: NEDVJZNVOSNSHF-ZNHDNBJUSA-N
• INCHI: 1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16?,17?
• Isomeric SMILES: C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-]
• WGK Germany: 3
• PubChem CID: 657381
• Molecular Weight: 366.41

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 Benzene and substituted derivatives N-alkylpyrrolidines Tetraalkylammonium salts Organic nitrates Carboxylic acid esters Organic nitro compounds Organic nitric acids Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organopnictogen compounds Primary alcohols Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Piperidine - N-alkylpyrrolidine - Benzenoid - Organic nitrate - Pyrrolidine - Quaternary ammonium salt - Tetraalkylammonium salt - Organic nitro compound - Carboxylic acid ester - Organic nitric acid - Organic nitric acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organic zwitterion - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organic oxide - Primary alcohol - Amine - Organic nitrogen compound - 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: 366.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 366.179 Da
• Monoisotopic Mass: 366.179 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 406.000
• 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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