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| CAS No.: | 26544-34-3 |
|---|---|
| Name: | Apiin |
| Molecular Structure: | |
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| Formula: | C26H28O14 |
| Molecular Weight: | 564.5 |
| Synonyms: | Apiin(6CI,7CI,8CI);Apigenin-7-O-b-D-apiofuranosyl(1?;4H-1-Benzopyran-4-one,7-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-; |
| EINECS: | 247-780-0 |
| Density: | 1.748 g/cm3 |
| Melting Point: | 230 °C (dec.) |
| Boiling Point: | 942.159 °C at 760 mmHg |
| Flash Point: | 316.694 °C |
| Appearance: | white |
| PSA: | 228.97000 |
| LogP: | -1.48520 |
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Specification
The Apiin, with the CAS registry number 26544-34-3, is also known as 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one. It belongs to the product category of Tri-substituted Flavones. Its EINECS number is 247-780-0. This chemical's molecular formula is C26H28O14 and molecular weight is 564.49. What's more, its IUPAC name is 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one. This chemical is a chemical compound isolated from parsley and celery. The aglycone of apiin is apigenin.
Physical properties of Apiin are: (1)ACD/LogP: -0.421; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 11.30; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 225.06 Å2; (13)Index of Refraction: 1.744; (14)Molar Refractivity: 130.782 cm3; (15)Molar Volume: 322.912 cm3; (16)Polarizability: 51.846×10-24cm3; (17)Surface Tension: 112.52 dyne/cm; (18)Density: 1.748 g/cm3; (19)Flash Point: 316.694 °C; (20)Enthalpy of Vaporization: 143.626 kJ/mol; (21)Boiling Point: 942.159 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\4c5c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1OC[C@](O)(CO)[C@H]1O)cc5O/C(c3ccc(O)cc3)=C/4
(2)Std. InChI: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
(3)Std. InChIKey: NTDLXWMIWOECHG-YRCFQSNFSA-N