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

CAS: 85181-40-4 Cat. No.: T288705 Formule: C₁₇H₂₃NO₂ Poids moléculaire: 273.37 PubChem CID: 68600

QUALITÉ & PURETÉ ≥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

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

5-HT3antagonist.

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508813555

Sourires canoniques

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?

Isomères SMILES

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

PubChem CID

68600

Poids moléculaire

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
• 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

Cibles associées (humaines)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 13.67, Max Conc. mM: 50
• Poids moléculaire: 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