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| CAS No.: | 33386-08-2 |
|---|---|
| Name: | Buspirone hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C21H31N5O2.HCl |
| Molecular Weight: | 421.97 |
| Synonyms: | 1,1-Cyclopentanediacetimide,N-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, monohydrochloride (8CI);8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-,monohydrochloride (9CI);8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dionehydrochloride;Ansial;Ansiced;Ansiten;Axoren;Bespar;Buscalma;Buspa;Buspar;Buspimem;Buspinol;Buspirone hydrochloride;Buspironemonohydrochloride;Buspisal;Busron;Censpar;Lucelan;MJ 9022-1;Narol;Travin; |
| EINECS: | 251-489-4 |
| Density: | 1.24g/cm3 |
| Melting Point: | 201.5-202.5 °C |
| Boiling Point: | 613.9 °C at 760 mmHg |
| Flash Point: | 325.1 °C |
| Solubility: | Soluble in methanol (50 mg/ml), water (partly), DMSO (100 mM). |
| Appearance: | white solid |
| Hazard Symbols: |
 T,  Xn
|
| Risk Codes: | 25-36/37/38-20/21/22 |
| Safety: | 45-36-26 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 69.64000 |
| LogP: | 2.83100 |
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Specification
The IUPAC name of Buspirone hydrochloride is 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride. With the CAS registry number 33386-08-2, it is also named as 1,1-Cyclopentanediacetimide, N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, hydrochloride. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Serotonin Receptor. Besides, it is white solid, which should be sealed at 2-8 °C. This chemical is used as a receptor agonist of 5-Hydroxytryptamine. In addition, its molecular formula is C21H31N5O2.HCl and molecular weight is 421.96.
The other characteristics Buspirone hydrochloride can be summarized as: (1)EINECS: 251-489-4; (2)ACD/LogP: 3.43; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.26; (5)ACD/LogD (pH 7.4): 3.37; (6)ACD/BCF (pH 5.5): 16.18; (7)ACD/BCF (pH 7.4): 205.29; (8)ACD/KOC (pH 5.5): 118.63; (9)ACD/KOC (pH 7.4): 1504.97; (10)#H bond acceptors: 7; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 6; (13)Polar Surface Area: 69.64 Å2; (14)Flash Point: 325.1 °C; (15)Melting Point: 201.5-202.5 °C; (16)Enthalpy of Vaporization: 91.11 kJ/mol; (17)Boiling Point: 613.9 °C at 760 mmHg; (18)Vapour Pressure: 5.24E-15 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is harmful and toxic by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C1N(C(=O)CC2(C1)CCCC2)CCCCN4CCN(c3ncccn3)CC4
(2)InChI: InChI=1/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
(3)InChIKey: RICLFGYGYQXUFH-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 586mg/kg (586mg/kg) | Medicamentos de Actualidad. Vol. 23, Pg. 311, 1987. | |
| human | TDLo | oral | 285ug/kg (0.285mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE | Clinical Pharmacology and Therapeutics Vol. 57, Pg. 349, 1995. |
| mammal (species unspecified) | LD50 | unreported | 140mg/kg (140mg/kg) | Pharmaceutical Chemistry Journal Vol. 25, Pg. 193, 1991. | |
| man | TDLo | oral | 4mg/kg/2W-I (4mg/kg) | BEHAVIORAL: EUPHORIA | British Journal of Psychiatry. Vol. 158, Pg. 136, 1991. |
| monkey | LD50 | oral | 356mg/kg (356mg/kg) | Medicamentos de Actualidad. Vol. 23, Pg. 311, 1987. | |
| mouse | LD50 | intraperitoneal | 146mg/kg (146mg/kg) | BEHAVIORAL: ANTIPSYCHOTIC BEHAVIORAL: ALTERATION OF CLASSICAL CONDITIONING | Journal of Medicinal Chemistry. Vol. 15, Pg. 477, 1972. |
| mouse | LD50 | oral | 655mg/kg (655mg/kg) | Medicamentos de Actualidad. Vol. 23, Pg. 311, 1987. | |
| rat | LD50 | intraperitoneal | 136mg/kg (136mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 917, 1974. | |
| rat | LD50 | oral | 196mg/kg (196mg/kg) | Medicamentos de Actualidad. Vol. 23, Pg. 311, 1987. |