Basic information
- Name:
4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-
- Superlist Name:
- Genistin
- CAS No.:
529-59-9
- Molecular Structure:
- Formula:
- C21H20O10
- Molecular Weight:
- 432.38
- Synonyms:
- Genistin(6CI,7CI,8CI);4',5,7-Trihydroxyisoflavone 7-b-D-glucopyranoside;Genistein 7-O-glucoside;Genistein7-O-b-D-glucopyranoside;Genistein7-O-b-D-glucoside;Genistein 7-O-b-glucoside;Genistein, 7-b-D-glucopyranoside;Genisteol7-monoglucoside;Genistine;Genistoside;NSC 5112;
- Density:
- 1.642 g/cm3
- Melting Point:
- 254 °C
- Boiling Point:
- 788.9 °C at 760 mmHg
- Flash Point:
- 280.7 °C
- Solubility:
- Soluble in DMSO: 10 mg/mL
- Appearance:
- White powder
- Safety Description:
- 22-24/25 Details
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Specification
The 4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)- is an organic compound with the formula C21H20O10. The systematic name of this chemical is 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. With the CAS registry number 529-59-9, it is also named as 7-(b-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one. The product's categories are Iso-Flavones; The group of Daidzin; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is a white powder, which should be stored at temperature of -20 °C. It can be used for anti-tumor and sex hormones. When you are using it, do not breathe dust and avoid contact with skin and eyes.
Physical properties about 4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)- are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.5; (5)ACD/BCF (pH 5.5): 1.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 51.94; (8)ACD/KOC (pH 7.4): 3.3; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14 Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 103.67 cm3; (15)Molar Volume: 263.2 cm3; (16)Polarizability: 41.1×10-24cm3; (17)Surface Tension: 91.4 dyne/cm; (18)Density: 1.642 g/cm3; (19)Flash Point: 280.7 °C; (20)Enthalpy of Vaporization: 120.36 kJ/mol; (21)Boiling Point: 788.9 °C at 760 mmHg; (22)Vapour Pressure: 3.14E-26 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc4O/C=C3/c2ccc(O)cc2
(2)InChI: InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
(3)InChIKey: ZCOLJUOHXJRHDI-CMWLGVBABE
(4)Std. InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
(5)Std. InChIKey: ZCOLJUOHXJRHDI-CMWLGVBASA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 2gm/kg (2000mg/kg) | Pharmaceutical Chemistry Journal Vol. 13, Pg. 51, 1979. |
