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CAS No.: | 27470-51-5 |
---|---|
Name: | 4-BUTYL-4-[HYDROXYMETHYL]-1,2-DIPHENYL-3,5-PYRAZOLIDINEDIONE HYDROGEN SUCCINATE [ESTER] |
Molecular Structure: | |
Formula: | C24H26 N2 O6 |
Molecular Weight: | 438.48 |
Synonyms: | Butanedioicacid, mono[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl] ester (9CI);Succinic acid, monoester with4-butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione (8CI);3,5-Pyrazolidinedione, 4-butyl-4-(hydroxymethyl)-1,2-diphenyl-, hydrogensuccinate (ester) (8CI); 4-Hydroxymethylbutazolidine hemisuccinate; AE 17;Calibene; Danilon; Flogos; Solurol; Suxibutazone; Suxibuzone |
Density: | 1.265g/cm3 |
Melting Point: | 126-127° |
Boiling Point: | 590.1°C at 760 mmHg |
Flash Point: | 310.7°C |
Hazard Symbols: | |
Risk Codes: | 20/21/22 |
Safety: | Poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
PSA: | 104.22000 |
LogP: | 3.69600 |
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Molecule structure of Suxibuzone (CAS NO.27470-51-5) :
IUPAC Name: 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
Molecular Weight: 438.47304 g/mol
Molecular Formula: C24H26N2O6
Density: 1.265 g/cm3
Boiling Point: 590.1 °C at 760 mmHg
Flash Point: 310.7 °C
Index of Refraction: 1.579
Molar Refractivity: 115.17 cm3
Molar Volume: 346.4 cm3
Polarizability: 45.66×10-24 cm3
Surface Tension: 53.2 dyne/cm
Enthalpy of Vaporization: 92.6 kJ/mol
Vapour Pressure: 9.05E-15 mmHg at 25 °C
XLogP3-AA: 3.6
H-Bond Donor: 1
H-Bond Acceptor: 6
Rotatable Bond Count: 11
Exact Mass: 438.179087
MonoIsotopic Mass: 438.179087
Topological Polar Surface Area: 104
Heavy Atom Count: 32
Complexity: 661
Canonical SMILES: CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O
InChI: InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
InChIKey: ONWXNHPOAGOMTG-UHFFFAOYSA-N
EINECS of Suxibuzone (CAS NO.27470-51-5) : 248-477-6
1. | orl-rat LD50:1700 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
2. | scu-rat LD50:410 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
3. | ivn-rat LD50:305 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
4. | orl-mus LD50:1200 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
5. | scu-mus LD50:520 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
6. | ivn-mus LD50:285 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 12 (1981),1204. | ||
7. | orl-dog LD50:373 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 20 (1980),265. | ||
8. | orl-rbt LD50:1266 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 20 (1980),265. |
Poison by ingestion and intravenous routes. Moderately toxic by subcutaneous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: Xn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: WM9640000
Suxibuzone (CAS NO.27470-51-5) is also called 3-((4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methoxycarbonyl)propionsaeure ; 4-Butyl-4-(beta-carboxypropionyl-oxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione ; 4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate ; 4-Hydroxymethylbutazolidine hemisuccinate ; Aflogan ; Alfide ; BRN 0904563 ; Calibene ; Danilon ; Flamilon ; Flogos ; Solurol ; Suxibuzona [INN-Spanish] ;
Suxibuzonum [INN-Latin] ; UNII-86TDZ5WP2B .