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65666-07-1

Basic Information
CAS No.: 65666-07-1
Name: Silymarin
Molecular Structure:
Molecular Structure of 65666-07-1 (Silymarin)
Formula: C25H22O10
Molecular Weight: 482.4362
Synonyms: Apihepar;Darsil;Flavobion;Karsilin;Laragon;Legalon;Legalon 70;Pluropon;Silarin;Silepar;Silirex;Silistrong;Silmar;Silymarin Group;Silystrong;
EINECS: 245-302-5
Density: 1.527 g/cm3
Melting Point: 158 °C
Boiling Point: 793 °C at 760 mmHg
Flash Point: 274.4 °C
Solubility: N/A
Appearance: powder
Hazard Symbols: R36/37/38:;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 22-24/25
Transport Information: N/A
PSA: 155.14000
LogP: 2.36270
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Chemistry

IUPAC Name: (2S)-3,5,7-Trihydroxy-2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
Following is the structure of Silymarin (CAS NO.6151-25-3):
     
Empirical Formula: C25H22O10
Molecular Weight: 482.4362 g/mol
EINECS: 245-302-5
Storage temp.: -20 °C
Index of Refraction: 1.684
Molar Refractivity: 119.96 cm3
Molar Volume: 315.9 cm3
Density: 1.527 g/cm3
Flash Point: 274.4 °C
Surface Tension: 73 dyne/cm
Enthalpy of Vaporization: 120.96 kJ/mol
Boiling Point: 793 °C at 760 mmHg
Vapour Pressure: 1.63E-26 mmHg at 25 °C
Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Isomeric SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@H]4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23?,24+,25-/m0/s1
InChIKey: SEBFKMXJBCUCAI-VGHNRKBZSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 159mg/kg (159mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Proceedings of the Society for Experimental Biology and Medicine. Vol. 77, Pg. 269, 1951.

Safety Profile

Poison by intravenous route.
The Safety Statements information:
22: Do not breathe dust  
24/25: Avoid contact with skin and eyes 
WGK Germany: 3

Specification

 Silymarin , its cas register number is 6151-25-3. It also can be called 2-(2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one ; Flavobion ; Legalon ; Legalon 70 ; Milk Thistle (Silybum marianum) Extract or Powder ; Milk Thistle (Silybum marianum) Extract or Powder [seed] ; Milk thistle ; Silybum marianum ; and Wild Artichoke . Its classification code are Antioxidants; Mutation data; Protective Agents and Tumor data.

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