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| CAS No.: | 98631-95-9 |
|---|---|
| Name: | Sobuzoxane |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C22H34N4O10 |
| Molecular Weight: | 514.533 |
| Synonyms: | Carbonic acid,esters,1,2-ethanediylbis[(2,6- dioxo-4,1-piperazinediyl)methylene] bis(2-methylpropyl) ester;1,2-Bis(4-isobutoxycarbonyloxymethyl-3,5-dioxo-piperazin-1-yl)ethane;[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxo-piperazin-1-yl]ethyl]-2,6-dioxo-piperazin-1-yl]methyl 2-methylpropyl carbonate;Carbonic acid, 1,2-ethanediylbis((2,6-dioxo-4,1-piperazinediyl)methylene)bis(2-methylpropyl) ester;Perazolin (TN);Perazolin;MST 16;Sobuzoxanum [INN-Latin];Sobuzoxane [INN:JAN];Sobuzoxane (JAN);4,4-Ethylenebis(1-(hydroxymethyl)-2,6-piperazinedione) bis(isobutyl carbonate) (ester);Sobuzoxano [INN-Spanish]; |
| Density: | 1.272 g/cm3 |
| Melting Point: | 128-130°; mp 132-133° (Cai, 1989) |
| Boiling Point: | 664.9 °C at 760 mmHg |
| Flash Point: | 355.9 °C |
| Solubility: | DMSO: 19 mg/mL |
| PSA: | 152.30000 |
| LogP: | -0.38700 |
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- Total:2 Page 1 of 1 1
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Specification
The Sobuzoxane with the CAS number 98631-95-9 is also called Perazolin. The IUPAC name is [4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl2-methylpropyl carbonate. Its molecular formula is C22H34N4O10. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 380.15; (6)ACD/BCF (pH 7.4): 380.82; (7)ACD/KOC (pH 5.5): 2444.11; (8)ACD/KOC (pH 7.4): 2448.38; (9)#H bond acceptors: 14; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 152.3Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 121.69 cm3; (15)Molar Volume: 404.3 cm3; (16)Polarizability: 48.24×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Enthalpy of Vaporization: 97.78 kJ/mol; (19)Vapour Pressure: 1.51×10-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C(=O)CN(CCN1CC(=O)N(C(=O)C1)COC(=O)OCC(C)C)C2)COC(=O)OCC(C)C
(2)InChI: InChI=1/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
(3)InChIKey: OCOKWVBYZHBHLU-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 3gm/kg (3000mg/kg) | Drugs of the Future. Vol. 11, Pg. 267, 1986. | |
| mouse | LD50 | intraperitoneal | > 825mg/kg (825mg/kg) | Drugs of the Future. Vol. 11, Pg. 267, 1986. | |
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | European Patent Application. Vol. #0140327, | |
| mouse | LD50 | subcutaneous | 400mg/kg (400mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2401, 1994. | |
| rat | LD50 | intraperitoneal | 567mg/kg (567mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2401, 1994. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs of the Future. Vol. 11, Pg. 267, 1986. | |
| rat | LD50 | subcutaneous | 2821mg/kg (2821mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 36, Pg. 2401, 1994. |