Buspirone hydrochloride - ≥99% , Serotonin 1a (5-HT1a) receptor partial agonist, CAS No.33386-08-2, Serotonin 1a (5-HT1a) receptor partial agonist

CAS: 33386-08-2 Cat. No.: B129462 Molecular Weight: 421.964 EC Number: 251-489-4

GRADE & PURITY ≥99%

Synonyms

SW155073-5 | APC-6002 | BUSPIRONE HYDROCHLORIDE [ORANGE BOOK] | Buspirone hydrochloride [USAN:USP] | Establix | MLS001076085 | NCGC00093692-02 | Tutran | 207LT9J9OC | Buspirone (hydrochloride) | BUSPIRONE HYDROCHLORIDE (USP MONOGRAPH) | Buspirone hydrochl

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Describtion:

Buspirone hydrochloride is a 5-HT1A receptor agonist. Buspirone hydrochloride can be used for anxiety and depression research.

Specifications

Synonyms

SW155073-5 | APC-6002 | BUSPIRONE HYDROCHLORIDE [ORANGE BOOK] | Buspirone hydrochloride [USAN:USP] | Establix | MLS001076085 | NCGC00093692-02 | Tutran | 207LT9J9OC | Buspirone (hydrochloride) | BUSPIRONE HYDROCHLORIDE (USP MONOGRAPH) | Buspirone hydrochl

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Classic 5-HT1Apartial agonist with relatively high affinity (Ki= 9.3 - 29.5 nM). A clinically effective anxiolytic.

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

PARTIAL AGONIST

Mechanism of action

Serotonin 1a (5-HT1a) receptor partial agonist

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl
• IUPAC Name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
• InChIKey: RICLFGYGYQXUFH-UHFFFAOYSA-N
• INCHI: 1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H
• Isomeric SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl
• WGK Germany: 3
• Molecular Weight: 421.964
• Reaxy-Rn: 5369604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5369604&ln=

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: Azaspirodecane derivatives Piperidinediones Dialkylarylamines Aminopyrimidines and derivatives Delta lactams N-alkylpiperazines N-substituted carboxylic acid imides Dicarboximides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrochlorides Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecanedione - N-arylpiperazine - Azaspirodecane - Piperidinedione - Dialkylarylamine - Aminopyrimidine - Delta-lactam - Piperidinone - N-alkylpiperazine - Carboxylic acid imide, n-substituted - Piperidine - Pyrimidine - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrochloride - Organooxygen compound - 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: hydrochloride

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 (0 Activities)

Discover Target: DRD2

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SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (0 Activities)

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DRD3 Tclin D(3) dopamine receptor (0 Activities)

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HTR1A Tclin 5-hydroxytryptamine receptor 1A (0 Activities)

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KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (0 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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ENGASE Tchem Endo-beta-N-acetylglucosaminidase (63 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Papio anubis (22 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Adra2c Adrenergic receptor alpha-2 (3313 Activities)

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Htr3a Serotonin (5-HT) receptor (353 Activities)

Discover Target: Htr3a

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

Htr1b Serotonin 1 (5-HT1) receptor (408 Activities)

Discover Target: Htr1b

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 42.2, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 42.2, Max Conc. mM: 100
• Sensitivity: Moisture sensitive.
• Molecular Weight: 422.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 421.224 Da
• Monoisotopic Mass: 421.224 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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