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Basic Information
CAS No.: 98631-95-9
Name: Sobuzoxane
Molecular Structure:
Molecular Structure of 98631-95-9 (Sobuzoxane)
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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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.