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| CAS No.: | 517-88-4 |
|---|---|
| Name: | Alkannin |
| Molecular Structure: | |
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| Formula: | C16H16O5 |
| Molecular Weight: | 288.3 |
| Synonyms: | 1,4-Naphthalenedione,5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-;1,4-Naphthalenedione,5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-pentenyl]- (9CI);1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-(8CI);Alkannin (6CI);(-)-Alkannin;Anchusaacid;NSC 94524; |
| EINECS: | 208-245-7 |
| Density: | 1.373g/cm3 |
| Melting Point: | 149° |
| Boiling Point: | 567.4 °C at 760 mmHg |
| Flash Point: | 311 °C |
| PSA: | 94.83000 |
| LogP: | 2.12040 |
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Specification
The Alkannin is an organic compound with the formula C16H16O5. The IUPAC name of this chemical is 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione. With the CAS registry number 517-88-4, it is also named as 1,4-naphthalenedione, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-. Besides, Alkannin is a natural dye that is obtained from the extracts of Alkanna tinctoria. It is also an antioxidant and has an antimicrobial effect against staphylococcus aureus and Staphylococcus epidermidis.
Physical properties about Alkannin are: (1)ACD/LogP: 4.35; (2)ACD/LogD (pH 5.5): 4.34; (3)ACD/LogD (pH 7.4): 3.85; (4)ACD/BCF (pH 5.5): 1162.77; (5)ACD/BCF (pH 7.4): 378.24; (6)ACD/KOC (pH 5.5): 5404.5; (7)ACD/KOC (pH 7.4): 1758.03; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 61.83 Å2; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 75.86 cm3; (14)Molar Volume: 209.9 cm3; (15)Polarizability: 30.07×10-24cm3; (16)Surface Tension: 65.1 dyne/cm; (17)Density: 1.373 g/cm3; (18)Flash Point: 311 °C; (19)Enthalpy of Vaporization: 89.61 kJ/mol; (20)Boiling Point: 567.4 °C at 760 mmHg; (21)Vapour Pressure: 1.04E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c1c(O)ccc(O)c1C(=O)/C(=C/2)[C@@H](O)C\C=C(/C)C
(2)InChI: InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
(3)InChIKey: NEZONWMXZKDMKF-JTQLQIEIBC
(4)Std. InChI: InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
(5)Std. InChIKey:NEZONWMXZKDMKF-JTQLQIEISA-N