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| CAS No.: | 480-81-9 |
|---|---|
| Name: | SENECIPHYLLIN |
| Molecular Structure: | |
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|
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| Formula: | C18H23 N O5 |
| Molecular Weight: | 333.384 |
| Synonyms: | Senecionan-11,16-dione,13,19-didehydro-12-hydroxy-; Seneciphylline (6CI,7CI,8CI); Jacodine; NSC 30622;Seneciophylline; Seneciphyllin;[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-6-methyl-5-methylene-,[6R-(3Z,6R*,14aR*,14bR*)]-; a-Longilobine |
| Density: | 1.27 g/cm3 |
| Melting Point: | 217°C |
| Boiling Point: | 577.7 °C at 760 mmHg |
| Flash Point: | 303.2 °C |
| Solubility: | T">
Stability
Toxicology
T |
| Appearance: | white powder |
| Hazard Symbols: | T |
| Risk Codes: | 23/24/25 |
| Safety: | A poison by intravenous route. Questionable carcinogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 76.07000 |
| LogP: | 1.05080 |
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Chemistry
Molecule structure of Seneciphylline (CAS NO.480-81-9) :
Molecular Weight: 333.37892 g/mol
Molecular Formula: C18H23NO5
Density: 1.27 g/cm3
Boiling Point: 577.7 °C at 760 mmHg
Flash Point: 303.2 °C
Index of Refraction: 1.581
Molar Refractivity: 87.26 cm3
Molar Volume: 261.7 cm3
Polarizability: 34.59×10-24 cm3
Surface Tension: 51.8 dyne/cm
Enthalpy of Vaporization: 99.3 kJ/mol
Vapour Pressure: 9.43E-16 mmHg at 25 °C
XLogP3-AA: 0.7
H-Bond Donor: 1
H-Bond Acceptor: 6
Exact Mass: 333.157623
MonoIsotopic Mass: 333.157623
Topological Polar Surface Area: 76.1
Heavy Atom Count: 24
Complexity: 650
Defined Atom StereoCenter Count: 3
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
Isomeric SMILES: C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
InChI: InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
InChIKey: FCEVNJIUIMLVML-QPSVUOIXSA-N
Toxicity Data With Reference
| 1. | dns-rat:lvr 1 µmol/L | CNREA8 Cancer Research. 45 (1985),3125. | ||
| 2. | dns-ham:lvr 1 µmol/L | CNREA8 Cancer Research. 45 (1985),3125. | ||
| 3. | ivn-rat LD50:80 mg/kg | RETOAE Research Today. 5 (1949),53. | ||
| 4. | ivn-mus LD50:90 mg/kg | RETOAE Research Today. 5 (1949),53. |
Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 10 ,1976,p. 319.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 10 ,1976,p. 319.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .
Safety Profile
A poison by intravenous route. Questionable carcinogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Risk Statements: 23/24/25
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 1-20-24/25-45
S1 :Keep locked up.
S20:When using, do not eat or drink.
S24/25:Avoid contact with skin and eyes.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III
Specification
Seneciphylline (CAS NO.480-81-9) is also called 13,19-Didehydro-12-hydroxysenecionan-11,16-dione ; CCRIS 4336 ; HSDB 5188 ; Jacodine ; NCI-C61165 ; NSC 30622 ; Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy- ; Seneciphyllin ; trans-15-Ethylidene-12beta-hydroxy-12alpha-methyl-13-methylenesenec-1-enine ; (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-6-methyl-5-methylene-, (3Z,6R,14aR,14bR)- 13,19-Didehydro-12-hydroxysenecionan-11,16-dione ; Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy- (9CI) . Seneciphylline (CAS NO.480-81-9) is white powder. It is stable, but reacts with oxygen in the air. Seneciphylline (CAS NO.480-81-9) is incompatible with alkali, oxidizing agents ans store under inert gas. It is insoluble in water. Flash point data are not available for Seneciphylline, but Seneciphylline is probably combustible.