Basic information
- Name:
4,7-Methano-1H-isoindole-1,3(2H)-dione,hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-
- Superlist Name:
- Tandospirone
- CAS No.:
87760-53-0
- Molecular Structure:
![Molecular Structure of 87760-53-0 (4,7-Methano-1H-isoindole-1,3(2H)-dione,hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-)](http://www.lookchem.com/300w/2010/0624/87760-53-0.jpg)
- Formula:
- C21H29N5O2
- Molecular Weight:
- 383.49
- 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
- Boiling Point:
- 613.9 °C at 760 mmHg
- Flash Point:
- 325.1 °C
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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.