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| CAS No.: | 568-73-0 |
|---|---|
| Name: | Tanshinone I |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C18H12O3 |
| Molecular Weight: | 276.291 |
| Synonyms: | TanshinonI;Tanshinone A; |
| Density: | 1.324 g/cm3 |
| Melting Point: | 233-234 °C |
| Boiling Point: | 498 °C at 760 mmHg |
| Flash Point: | 245.9 °C |
| Safety: | 24/25 |
| PSA: | 47.28000 |
| LogP: | 4.09560 |
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Specification
The Tanshinone I is an organic compound with the formula C18H12O3. The IUPAC name of this chemical is 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione. With the CAS registry number 568-73-0, it is also named as Phenanthro(1,2-b)furan-10,11-dione, 1,6-Dimethyl-. The product's categories are Anthraquinones, Hydroquinones and Quinones; Natural Plant Extract; The group of Danshen.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.44; (4)ACD/LogD (pH 7.4): 4.44; (5)ACD/BCF (pH 5.5): 1401.24; (6)ACD/BCF (pH 7.4): 1401.24; (7)ACD/KOC (pH 5.5): 6221.16; (8)ACD/KOC (pH 7.4): 6221.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.28 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 78.46 cm3; (15)Molar Volume: 208.5 cm3; (16)Surface Tension: 56.4 dyne/cm; (17)Enthalpy of Vaporization: 76.6 kJ/mol; (18)Vapour Pressure: 4.73E-10 mmHg at 25°C; (19)Exact Mass: 276.078644; (20)MonoIsotopic Mass: 276.078644; (21)Topological Polar Surface Area: 47.3; (22)Heavy Atom Count: 21; (23)Complexity: 471.
Preparation of Tanshinone I: It can be obtained by (-)-dihydrotanshinone I. This reaction needs reagent DDQ and solvent benzene at ambient temperature. The reaction time is 36 hours. The yield is 97%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C2c3c(c1occ(c1C2=O)C)ccc4c(cccc34)C
2. InChI:InChI=1/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
3. InChIKey:AIGAZQPHXLWMOJ-UHFFFAOYAP