Name: SM 3997
SKU: 112457-95-1

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Basic Information

Molecular Structure:
CAS No.:	112457-95-1
Name:	SM 3997
Article Data:	2

Formula:	C₂₁H₂₉N₅O₂·C₆H₈O₇
Molecular Weight:	575.619
Synonyms:	(1R,2S,3R,4S)-N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide citrate (1:1);SM 3997;4,7-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);Sediel;
Melting Point:	169.5-170°
Boiling Point:	782.9 °C at 760 mmHg
Flash Point:	427.3 °C
PSA:	201.77000
LogP:	0.10220

Synthetic route

: 87760-53-0
tandospirone

: 77-92-9
citric acid

: 112457-95-1
tandospirone citrate

Conditions

Conditions	Yield
In diethyl ether; acetone Heating;	99%
In ethyl acetate at 20℃; for 2h; Solvent; Temperature;	95%

: 112457-95-1
tandospirone citrate

: (3aα,4β,7β,7aα)hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione citrate monohydrate

Conditions

Conditions	Yield
With water at 8 - 90℃; for 6.5h; Temperature;	98%
With water at 90℃; for 0.5h; Temperature;	98%

Total:39 Page 1 of 2 1 2 Next>>

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Specification

The Tandospirone citrate, with the CAS registry number 112457-95-1, is also known as 4,7-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). This chemical's molecular formula is C₂₁H₂₉N₅O₂·C₆H₈O₇ and molecular weight is 575.62. Its classification codes are: (1)Anti-anxiety agent; (2)Anti-anxiety agents; (3)Central Nervous System Agents; (4)Central Nervous System Depressants; (5)Drug / Therapeutic Agent; (6)Neurotransmitter Agents; (7)Psychotropic Drugs; (8)Reproductive Effect; (9)Serotonin Agents; (10)Serotonin Receptor Agonists; (11)Serotonin agonists; (12)Tranquilizing Agents.

Physical properties of Tandospirone citrate are: (1)ACD/LogP: 0.3; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1.00; (4)ACD/BCF (pH 7.4): 1.00; (5)ACD/KOC (pH 5.5): 1.00; (6)ACD/KOC (pH 7.4): 1.00; (7)#H bond acceptors: 14; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 12; (10)Polar Surface Area: 201.77 Å²; (11)Flash Point: 427.3 °C; (12)Enthalpy of Vaporization: 119.47 kJ/mol; (13)Boiling Point: 782.9 °C at 760 mmHg; (14)Vapour Pressure: 8.24E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C(O)(CC(O)=O)CC(O)=O.O=C4N(CCCCN1CCN(CC1)c2ncccn2)C(=O)[C@@H]5[C@@H]3C[C@@H](CC3)[C@H]45
(2)Std. InChI: InChI=1S/C21H29N5O2.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;
(3)Std. InChIKey: DMLGUJHNIWGCKM-DPFKZJTMSA-N