4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

HCID 60558
NotesReactions
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Basic information

CAS
112457-95-1
Standard SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey
DMLGUJHNIWGCKM-DPFKZJTMSA-N
Molecular formula
C27H37N5O9
Average molar mass
575.6 g/mol
Monoisotopic mass
575.25912776

Overview

Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an antidepressant and an anxiolytic drug. It contains a tandospirone(1+).

Names & identifiers

Preferred name
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
IUPAC
2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
English name
Tandospirone citrate
Molecular formula
C21H29N5O2.C6H8O7
Molecular weight
575.61

Names & synonyms

tandospirone citrate112457-95-1SedielSM-3997 citrate0R8E9BWM4JCHEBI:321824,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4beta,7beta,7aalpha)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)4,7-METHANO-1H-ISOINDOLE-1,3(2H)-DIONE, HEXAHYDRO-2-(4-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)BUTYL)-, (3AR,4S,7R,7AS)-REL-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)RefChem:1069572SM 3997Tandospirone citrate [USAN]rel-(3aR,4S,7R,7aS)-2-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione 2-hydroxypropane-1,2,3-tricarboxylate
Show more names
andospironecitrateMethanospironeTandospirone-d8 CitrateTandospirone citrate (SM 3997)2-(Dicyclohexylphosphanyl)-1-(2-methoxy-6-(triethylsilyl)phenyl)-1H-pyrrole(3aR,4R,7S,7aS)-2-(4-chlorobutyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
MFCD01939743(1R*,2S*,3R*,4S*)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate (1:1)2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dioneTandopsirone citrateUNII-0R8E9BWM4Jmetanopirone citrateSediel (TN)SCHEMBL121034

Database identifiers

CAS
112457-95-1
PubChem CID
60558
DTXSID
DTXSID701350198
ChEMBL
CHEMBL2103888
ChEBI
CHEBI:32182
UNII
0R8E9BWM4J

Properties

Computed structural properties

Topological polar surface area
202 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
13
Rotatable bonds
11
Heavy atoms
41

Physicochemical properties

Melting point
169.5 · 169.5-170°
storage temp.
-20 °C · Inert atmosphere,Store in freezer, under -20°C
form
Solid
color
White to off-white
Water Solubility
10.4 mg/mL · Water: 10.4 mg/mL (18.07 mM)
InChIKey
DMLGUJHNIWGCKM-DPFKZJTMNA-N

Chemistry & industry

Applications · 1 item

UsesTandospirone citrate is a potent 5-HT1A partial agonist with a Ki value of 27 nM. Tandospirone citrate is approximately two to three orders of magnitude less potent at 5-HT2, 5-HT1C, alpha 1-adrenergic, alpha 2-adrenergic, and dopamine D1 and D2 receptors (Ki values ranging from 1300 to 41000 nM). Anti-anxiety agent.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]
成都伊诺达博医药科技有限公司028-85929779 18881048017
济南百隆化学有限公司[email protected] · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
成都奥邦药业有限公司18980796919 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).

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