CAS No.87760-53-0,TANDOSPIRONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	87760-53-0
Name:	TANDOSPIRONE
Article Data:	2

Formula:	C₂₁H₂₉N₅O₂
Molecular Weight:	383.494
Synonyms:	(3αα，4β，7β，7αα)-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4，7-methano-1H-isoindole-1，3(2H)-dione;Sediel;Tandospirone;Tandospirone [inn:ban];3a,4,7,7a-Hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-4,7-methano-1H-isoindole-1,3(2H)-dione;4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4b,7b,7aa)-;
Density:	1.239g/cm³
Melting Point:	112-113.5°
Boiling Point:	613.9 °C at 760 mmHg
Flash Point:	325.1 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	69.64000
LogP:	1.35070

Synthetic route

: 120596-77-2
(1R*,2S*,3R*,4S*)-N-<4-<4-(2-Pyrimidinyl)-1-piperazinyl>-2-butynyl>-2,3-bicyclo<2.2.1>heptanedicarboximide

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In tetrahydrofuran for 1.5h; Ambient temperature;	88.6%

: 20980-22-7
N-(2-pyridinyl)piperazine

: 99095-09-7
(1R,2S,3R,4S)-N-(4-bromobutyl)-2,3-bicyclo<2.2.1>heptanedicarboximide

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 90℃; for 1h;	81.3%

: 14166-28-0
exo-bicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride

: 33386-20-8
1-(pyrimidin-2-yl)-4-(4-aminobutyl)piperazine

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
In pyridine Heating;	59%

: 110-52-1
1,4-dibromo-butane

: 20980-22-7
N-(2-pyridinyl)piperazine

: 14805-29-9
(3aR,4S,7R,7aS)‑4,7‑methylene‑1H‑isoindole‑1,3(2H)-dione

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
With potassium carbonate; benzyltriethylammonium bromide 1.) toluene, reflux, 4 h, 2.) reflux, 5 h; Yield given. Multistep reaction;

...Expand

: 81461-73-6
8-(2-Pyrimidinyl)-8-aza-5-azoniaspiro[4.5]decane Bromide

: 14805-29-9
(3aR,4S,7R,7aS)‑4,7‑methylene‑1H‑isoindole‑1,3(2H)-dione

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
With potassium carbonate; 18-crown-6 ether In xylene for 6h; Heating;

: 20980-22-7
N-(2-pyridinyl)piperazine

methyl halide: methyl halide

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 25percent aq. NaOH / acetone / Ambient temperature 2: LiAlH4 / diethyl ether / -10 °C 3: 59 percent / pyridine / Heating View Scheme

: 105981-36-0
N-Propargylbicyclo<2.2.1>heptane-2,3-di-exo-carboximide

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 99.3 percent / copper sulfate / dioxane; H2O / 1.17 h / 70 - 80 °C 2: 88.6 percent / H2 / 10percent Pd/C / tetrahydrofuran / 1.5 h / Ambient temperature View Scheme

: 14805-29-9
(3aR,4S,7R,7aS)‑4,7‑methylene‑1H‑isoindole‑1,3(2H)-dione

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90.2 percent / K2CO3 / acetone / 7 h / Heating 2: 81.3 percent / K2CO3, KI / dimethylformamide / 1 h / 90 °C View Scheme
Multi-step reaction with 3 steps 1: 91 percent / K2CO3 / acetone / 1 h / Heating 2: 99.3 percent / copper sulfate / dioxane; H2O / 1.17 h / 70 - 80 °C 3: 88.6 percent / H2 / 10percent Pd/C / tetrahydrofuran / 1.5 h / Ambient temperature View Scheme

: 2746-19-2
(1R,2R,6S,7S)-4-oxa-tricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 95.9 percent / H2 / 10percent Pd-C/ 50percent H2O / tetrahydrofuran / 1.5 h / Ambient temperature 2: 59 percent / pyridine / Heating View Scheme
Multi-step reaction with 4 steps 1: 95.9 percent / H2 / 10percent Pd-C/ 50percent H2O / tetrahydrofuran / 1.5 h / Ambient temperature 2: 80.5 percent / 7percent aq. NH3 / tetrahydrofuran / 2 h / 190 °C 3: 90.2 percent / K2CO3 / acetone / 7 h / Heating 4: 81.3 percent / K2CO3, KI / dimethylformamide / 1 h / 90 °C View Scheme
Multi-step reaction with 5 steps 1: 95.9 percent / H2 / 10percent Pd-C/ 50percent H2O / tetrahydrofuran / 1.5 h / Ambient temperature 2: 80.5 percent / 7percent aq. NH3 / tetrahydrofuran / 2 h / 190 °C 3: 91 percent / K2CO3 / acetone / 1 h / Heating 4: 99.3 percent / copper sulfate / dioxane; H2O / 1.17 h / 70 - 80 °C 5: 88.6 percent / H2 / 10percent Pd/C / tetrahydrofuran / 1.5 h / Ambient temperature View Scheme

: 14166-28-0
exo-bicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride

: 87760-53-0
tandospirone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 80.5 percent / 7percent aq. NH3 / tetrahydrofuran / 2 h / 190 °C 2: 90.2 percent / K2CO3 / acetone / 7 h / Heating 3: 81.3 percent / K2CO3, KI / dimethylformamide / 1 h / 90 °C View Scheme
Multi-step reaction with 4 steps 1: 80.5 percent / 7percent aq. NH3 / tetrahydrofuran / 2 h / 190 °C 2: 91 percent / K2CO3 / acetone / 1 h / Heating 3: 99.3 percent / copper sulfate / dioxane; H2O / 1.17 h / 70 - 80 °C 4: 88.6 percent / H2 / 10percent Pd/C / tetrahydrofuran / 1.5 h / Ambient temperature View Scheme

Raw Materials

110-52-1

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Specification

The Tandospirone with cas registry number of 87760-53-0, is also called Tandospirone [inn:ban]; 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aa,4b,7b,7aa)-. The Tandospirone belongs to the following product categorie: serotonin receptor.

Physical properties of Tandospirone: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 1.37; (6)ACD/BCF (pH 7.4): 17.32; (7)ACD/KOC (pH 5.5): 20.35; (8)ACD/KOC (pH 7.4): 256.46; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 69.64 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 104.24 cm³; (15)Molar Volume: 309.3 cm³; (16)Polarizability: 41.32×10^-24cm³; (17)Surface Tension: 54.1 dyne/cm; (18)Enthalpy of Vaporization: 91.11 kJ/mol; (19)Vapour Pressure: 5.23E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:(1)SMILES:O=C1N(C(=O)[C@H]3[C@@H]1[C@@H]2CC[C@H]3C2)CCCCN5CCN(c4ncccn4)CC5; (2)InChI:InChI=1/C21H29N5O2/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/t15-,16+,17+,18-; (3)InChIKey:CEIJFEGBUDEYSX-FZDBZEDMBN; (4)Std. InChI:InChI=1S/C21H29N5O2/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/t15-,16+,17+,18-; (5)Std. InChIKey:CEIJFEGBUDEYSX-FZDBZEDMSA-N.