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| Name |
Swertianolin |
EINECS | N/A |
| CAS No. | 23445-00-3 | Density | 1.668g/cm3 |
| PSA | 179.28000 | LogP | -0.45530 |
| Solubility | N/A | Melting Point |
198-200℃ |
| Formula | C20H20 O11 | Boiling Point | 812.7°Cat760mmHg |
| Molecular Weight | 436.372 | Flash Point | 290°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors. | Risk Codes |
 A poison.:; |
| Molecular Structure |
|
Hazard Symbols | A poison. |
| Synonyms |
Swertianolin(8CI); Bellidifolin 8-O-b-D-glucopyranoside; Bellidifolin-8-O-glucoside |
Swertianolin Chemical Properties
Molecule structure of Swertianolin (CAS NO.23445-00-3) :
IUPAC Name: 5,8-dihydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Molecular Weight: 436.3662 g/mol
Molecular Formula: C20H20O11
Density: 1.668 g/cm3
Boiling Point: 812.7 °C at 760 mmHg
Flash Point: 290 °C
Index of Refraction: 1.705
Molar Refractivity: 101.68 cm3
Molar Volume: 261.5 cm3
Polarizability: 40.3×10-24 cm3
Surface Tension: 90.4 dyne/cm
Enthalpy of Vaporization: 123.87 kJ/mol
Vapour Pressure: 6.44E-28 mmHg at 25 °C
XLogP3-AA: 0.6
H-Bond Donor: 6
H-Bond Acceptor: 11
Rotatable Bond Count: 4
Tautomer Count: 9
Exact Mass: 436.100561
MonoIsotopic Mass: 436.100561
Topological Polar Surface Area: 175
Heavy Atom Count: 31
Complexity: 647
Defined Atom StereoCenter Count: 5
Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES: COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H20O11/c1-28-7-4-10-14(16(25)13-8(22)2-3-9(23)19(13)29-10)11(5-7)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
InChIKey of Swertianolin (CAS NO.23445-00-3) : CYNUMZCJGCZYTD-DIKOWXHZSA-N
Swertianolin Toxicity Data With Reference
| 1. | mic-sat 10 µLg/plate | MUREAV Mutation Research. 150 (1985),141. | ||
| 2. | ipr-unr LD : >200 mg/kg | JPMSAE Journal of Pharmaceutical Sciences. 63 (1974),1286. |
Swertianolin Safety Profile
A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Swertianolin Specification
Swertianolin (CAS NO.23445-00-3) is also called 5,8-Dihydroxy-3-methoxyxanthone-1-O-glucoside ; CCRIS 5474 ; Ipuron ; 9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy- (9CI) ; Xanthen-9-one, 5,8-dihydroxy-1-(beta-D-glucopyranosyloxy)-3-methoxy- .
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