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| CAS No.: | 130-01-8 |
|---|---|
| Name: | SENECIONINE |
| Article Data: | 7 |
| Molecular Structure: | |
|
|
|
| Formula: | C18H25 N O5 |
| Molecular Weight: | 335.4 |
| Synonyms: | Senecionan-11,16-dione,12-hydroxy-; Senecionine (6CI,7CI,8CI); (-)-Senecionine; Aureine; NSC 89935;Senecionin; [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione,3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-,[5R-(3Z,5R*,6R*,14aR*,14bR*)]- |
| Density: | 1.25g/cm3 |
| Melting Point: | 236 ºC(lit.) |
| Boiling Point: | 563.7°Cat760mmHg |
| Flash Point: | 294.7°C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | Poison by intravenous, intraperitoneal, and possibly other routes. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 76.07000 |
| LogP: | 1.13070 |
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Chemistry
Molecular Weight: 335.3948 g/mol
Molecular Formula: C18H25NO5
Density: 1.25 g/cm3
Melting Point: 236 °C
Boiling Point: 563.7 °C at 760 mmHg
Flash Point: 294.7 °C
Vapour Pressure: 4.68E-15 mmHg at 25°C
Index of Refraction: 1.57
Molar Refractivity: 87.7 cm3
Molar Volume: 267.1 cm3
Polarizability: 34.76*10-24cm3
Surface Tension: 51.2 dyne/cm
Enthalpy of Vaporization: 97.33 kJ/mol
XLogP3-AA: 1.1
H-Bond Donor: 1
H-Bond Acceptor: 6
MonoIsotopic Mass: 335.173273
Topological Polar Surface Area: 76.1
Heavy Atom Count: 24
Complexity: 611
Isomeric SMILES: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
InChIKey: HKODIGSRFALUTA-JTLQZVBZSA-N
Storage temp.: −20°C
Toxicity Data With Reference
| 1. | sln-dmg-par 20 µmol/L | ZEVBA5 Zeitschrift fuer Verebungslehre. 91 (1960),74. | ||
| 2. | dns-rat:lvr 700 nmol/L | CNREA8 Cancer Research. 45 (1985),3125. | ||
| 3. | dnd-mus-ipr 90 mg/kg | TOXID9 Toxicologist. 1 (1981),42. | ||
| 4. | ipr-rat LDLo:33 mg/kg | CBINA8 Chemico-Biological Interactions. 12 (1976),299. | ||
| 5. | ivn-rat LD50:41,200 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 87 (1946),382. | ||
| 6. | unr-rat LD50:40 mg/kg | CNREA8 Cancer Research. 28 (1968),2237. | ||
| 7. | ivn-mus LD50:64 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 75 (1942),69. | ||
| 8. | ivn-ham LD50:61 mg/kg | RETOAE Research Today. 5 (1949),53. |
Consensus Reports
EPA Genetic Toxicology Program.
Safety Profile
Poison by intravenous, intraperitoneal, and possibly other routes. An experimental teratogen. Other experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: 
T
Risk Statements: 25
R25: Toxic if swallowed
Safety Statements: 45
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible)
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: VT5710000
F: 10-23
HazardClass: 6.1(a)
PackingGroup: II
Specification
The synonyms of Aureine (CAS NO.130-01-8) is (15cis)-12-Hydroxysenecionan-11,16-dione ;12-Hydroxysenecionan-11,16-dione ; 16-dione,12-hydroxy-senecionan-1 ; Sencionine ; Senecionan-11,16-dione, 12-hydroxy- ; Senecionin ; Senecionine . Aureine (CAS NO.130-01-8) is high toxic. It can produce toxic nitrogen oxide fumes when burning. So the storage environment should be ventilate, low-temperature and dry. Keep Aureine (CAS NO.130-01-8) separate from raw materials of food.