Apoatropin - ≥95% , CAS No.500-55-0

CAS: 500-55-0 Cat. No.: A1007877 Numéro CE: 207-906-7 PubChem CID: 12306866

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate
• InChIKey: WPUIZWXOSDVQJU-XYPWUTKMSA-N
• INCHI: 1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16?
• Isomères SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
• CAS alternatif: 500-55-0
• PubChem CID: 12306866

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: Styrenes Piperidines N-alkylpyrrolidines Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Styrene - Monocyclic benzene moiety - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - 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

Propriétés chimiques et physiques

• Poids moléculaire: 271.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 271.157 Da
• Monoisotopic Mass: 271.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 372.000
• 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