Basic information
- Name:
4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
- Superlist Name:
- Apigenin 7-glucoside
- CAS No.:
578-74-5
- Molecular Structure:
- Formula:
- C21H20O10
- Molecular Weight:
- 432.38
- Synonyms:
- Apigenin,7-b-D-glucopyranoside (6CI);Cosmosiin (7CI,8CI);4',5,7-Trihydroxyflavone 7-glucoside;7-O-b-D-Glucosylapigenin;Apigenin7-O-glucoside;Apigenin 7-O-b-D-glucopyranoside;Apigenin 7-O-b-D-glucoside;Apigenin 7-O-b-glucoside;Apigenin 7-monoglucoside;Apigenin 7-b-D-glucoside;Apigenin 7-b-glucoside;Apigenin-7-O-b-glucopyranoside;Apigetrin;Cosmetin;Cosmociin;Cosmoside;Cosmosiine;Cosmosioside;NSC 407303;Apgenin-7-Gglucoside;
- EINECS:
- 209-430-5
- Density:
- 1.642 g/cm3
- Melting Point:
- 230-237 °C
- Boiling Point:
- 788.9 °C at 760 mmHg
- Flash Point:
- 280.7 °C
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Specification
The CAS register number of Apigenin 7-glucoside is 578-74-5. It also can be called as 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one and the IUPAC name about this chemical is 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. The molecular formula about this chemical is C21H20O10 and the molecular weight is 432.38. It belongs to the following product categories, such as Tri-substituted Flavones; Flavones; Pharmaceutical intermediate and so on. This chemical is a chemical compound that can be found in dandelion coffee.
Physical properties about Apigenin 7-glucoside are: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 100.14Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 103.67 cm3; (15)Molar Volume: 263.2 cm3; (16)Polarizability: 41.1x10-24cm3; (17)Surface Tension: 91.4 dyne/cm; (18)Enthalpy of Vaporization: 120.36 kJ/mol; (19)Boiling Point: 788.9 °C at 760 mmHg; (20)Vapour Pressure: 3.14E-26 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3c4c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc4O/C(c2ccc(O)cc2)=C/3
(2)InChI: InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
(3)InChIKey: KMOUJOKENFFTPU-QNDFHXLGBM
(4)Std. InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
(5)Std. InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
