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

CAS: 85181-40-4 Cat. No.: T288705 Fórmula: C₁₇H₂₃NO₂ Peso molecular: 273.37 PubChem CID: 68600

GRAU & PUREZA ≥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

Especificações

Sinónimos

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

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

5-HT3antagonist.

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

ANTAGONIST

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508813555

Sorrisos canónicos

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?

SMILES isoméricas

CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C

PubChem CID

68600

Peso molecular

273.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 13.67, Max Conc. mM: 50
• Peso molecular: 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