Tropigline , CAS No.495-83-0

CAS: 495-83-0 Cat. No.: T1340001 Numero EC: 207-810-5 PubChem CID: 12444363

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Specifications

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Nomi e identificatori

• Sorrisi canonici: CC=C(C)C(=O)OC1CC2CCC(C1)N2C
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
• InChIKey: UVHGSMZRSVGWDJ-ZCFDAEMWSA-N
• INCHI: 1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12?
• Isomeri SMILES: C/C=C(\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
• CAS alternativo: 495-83-0,533-08-4
• PubChem CID: 12444363

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Fatty acid esters Piperidines N-alkylpyrrolidines Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Fatty acid ester - Piperidine - N-alkylpyrrolidine - Fatty acyl - Pyrrolidine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 223.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.157 Da
• Monoisotopic Mass: 223.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 495-83-0. InChIKey UVHGSMZRSVGWDJ-ZCFDAEMWSA-N.

What documentation is provided?

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