Tropine 3-mesylate - ≥95% , CAS No.35130-97-3

CAS: 35130-97-3 Cat. No.: T1044420 Molecular Weight: 219.3 EC Number: 700-367-3 PubChem CID: 16125705

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2CCC1CC(C2)OS(=O)(=O)C
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
• InChIKey: JDDPSVBBPCQWAL-JVHMLUBASA-N
• INCHI: 1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9?
• Isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OS(=O)(=O)C
• PubChem CID: 16125705
• Molecular Weight: 219.3

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: Sulfonic acid esters Piperidines Organosulfonic acid esters N-alkylpyrrolidines Sulfonyls Methanesulfonates Trialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Piperidine - Sulfonic acid ester - Organosulfonic acid ester - N-alkylpyrrolidine - Pyrrolidine - Sulfonyl - Methanesulfonate - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic 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: 219.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.093 Da
• Monoisotopic Mass: 219.093 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1