Tropanserine - ≥98% , CAS No.85181-40-4

CAS: 85181-40-4 Cat. No.: T288705 Molecular Weight: 273.37 PubChem CID: 68600

GRADE & PURITY ≥98%

Synonyms

UNII-04B48I6VHR | Tocris-0641 | (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate | TROPANSERIN [INN] | BENZOIC ACID, 3,5-DIMETHYL-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER | DTXCID8022618 | (3-endo)-8-methyl-8-azabicyclo[3.2.1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

UNII-04B48I6VHR | Tocris-0641 | (1R, 5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3, 5-dimethylbenzoate | TROPANSERIN [INN] | BENZOIC ACID, 3, 5-DIMETHYL-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER | DTXCID8022618 | (3-endo)-8-methyl-8-azabicyclo[3.2.1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

5-HT3antagonist.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508813555
• Canonical Smiles: CC1=CC(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)C
• IUPAC Name: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
• InChIKey: HDDNYFLPWFSBLN-XYPWUTKMSA-N
• INCHI: 1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?
• Isomeric SMILES: CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C
• PubChem CID: 68600
• Molecular Weight: 273.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Tropane alkaloids m-Xylenes Benzoyl derivatives Piperidines N-alkylpyrrolidines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoate ester - Tropane alkaloid - Benzoyl - M-xylene - Xylene - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 13.67, Max Conc. mM: 50
• Molecular Weight: 273.370 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 273.173 Da
• Monoisotopic Mass: 273.173 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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