Tandospirone hydrochloride (Metanopirone) - ≥99% , CAS No.99095-10-0

CAS: 99095-10-0 Cat. No.: T276124 Molecular Weight: 419.95 PubChem CID: 13422623

GRADE & PURITY ≥99%

Synonyms

(3aR,4S,7R,7aS)-rel-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione hydrochloride | (1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride | Tandospir

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

(3aR, 4S, 7R, 7aS)-rel-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4, 7-methano-1H-isoindole-1, 3(2H)-dione hydrochloride | (1R, 2S, 6R, 7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02, 6]decane-3, 5-dione;hydrochloride | Tandospir

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent, selective 5-HT 1A partial agonist (K i = 27 nM). Decreases the firing rate of 5-HT neurons of the dorsal raphe. Shows anxiolytic and antidepressant effects in vivo. Orally active.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.Cl
• IUPAC Name: (1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
• InChIKey: ACVFJYKNBOHIMH-DPFKZJTMSA-N
• INCHI: 1S/C21H29N5O2.ClH/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;/h3,6-7,15-18H,1-2,4-5,8-14H2;1H/t15-,16+,17+,18-
• Isomeric SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.Cl
• PubChem CID: 13422623
• Molecular Weight: 419.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Isoindolones Aromatic monoterpenoids Dialkylarylamines N-alkylpiperazines Aminopyrimidines and derivatives Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Heteroaromatic compounds Dicarboximides Trialkylamines Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Aromatic monoterpenoid - Isoindolone - Norbornane monoterpenoid - Monoterpenoid - Isoindoline - Isoindole or derivatives - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Carboxylic acid imide, n-substituted - Pyrimidine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Carboxylic acid imide - Heteroaromatic compound - Dicarboximide - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Lactam - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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)

DRD2 Tclin D(2) dopamine receptor (1 Activities)

Discover Target: DRD2

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM and in DMSO to 100 mM
• Molecular Weight: 419.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 419.209 Da
• Monoisotopic Mass: 419.209 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 572.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3