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| CAS No.: | 477-90-7 |
|---|---|
| Name: | Bengenin |
| Molecular Structure: | |
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| Formula: | C14H16O9 |
| Molecular Weight: | 328.276 |
| Synonyms: | Bergenin(6CI,8CI);Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-,[2R-(2a,3b,4a,4aa,10bb)]-;a-Resorcylic acid,4-methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl]-, d-lactone (7CI);(+)-Bergenin;AiCha Su;Ardisic acid B;Bergenit;Corylopsin;Cuscutin;NSC 661749;Peltophorin;Vakerin; |
| EINECS: | 803-760-9 |
| Density: | 1.639 g/cm3 |
| Melting Point: | 237-240 °C |
| Boiling Point: | 658.9 °C at 760 mmHg |
| Flash Point: | 250.7 °C |
| Solubility: | Soluble in water, soluble in alcohol |
| Appearance: | the loose white needle crystal powder or crystalline |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36 |
| PSA: | 145.91000 |
| LogP: | -1.20060 |
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Specification
The Bergenin, with the CAS registry number 477-90-7, is also known as 3,4,4α,10β-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one. It belongs to the product categories of Heterocycles; Natural Plant Extract. This chemical's molecular formula is C14H16O9 and molecular weight is 328.27. Its IUPAC name is called (2R,3S,4S,4αR,10βS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4α,10β-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one. This chemical can be used for antitussive expectoranting and used to treat chronic bronchitis. Bergenin can be isolated from Bergenia species like Bergenia ciliata and Bergenia ligulata and from rhizomes of Bergenia stracheyi. It shows a potent immunomodulatory effect.
Physical properties of Bergenin: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.4; (8)ACD/KOC (pH 7.4): 22.04; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.655; (13)Molar Refractivity: 73.5 cm3; (14)Molar Volume: 200.2 cm3; (15)Surface Tension: 80.1 dyne/cm; (16)Density: 1.639 g/cm3; (17)Flash Point: 250.7 °C; (18)Enthalpy of Vaporization: 101.91 kJ/mol; (19)Boiling Point: 658.9 °C at 760 mmHg; (20)Vapour Pressure: 2.92E-18 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
(2)Isomeric SMILES: COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
(3)InChI: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
(4)InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N