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| CAS No.: | 17834-02-5 |
|---|---|
| Name: | 6-HYDROXYWARFARIN |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C19H16O5 |
| Molecular Weight: | 324.333 |
| Synonyms: | Coumarin,3-(a-acetonylbenzyl)-4,6-dihydroxy-(8CI);6-Hydroxywarfarin; |
| Density: | 1.384 g/cm3 |
| Melting Point: | 119-120 °C |
| Boiling Point: | 581.674 °C at 760 mmHg |
| Flash Point: | 214.384 °C |
| Appearance: | Pale Brown Solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 87.74000 |
| LogP: | 3.31520 |
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Specification
This chemical is called 2H-1-Benzopyran-2-one,4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)-, and its systematic name is 4,6-Dihydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one. With the molecular formula of C19H16O5, its molecular weight is 324.33. The CAS registry number of the chemical is 17834-02-5. Additionally, its product categories are Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites; Pharmaceuticals.
Other characteristics of 2H-1-Benzopyran-2-one,4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)- can be summarised as followings: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 57; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 83.83 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 86.328 cm3; (15)Molar Volume: 234.188 cm3; (16)Polarizability: 34.223×10-24cm3; (17)Surface Tension: 66.069 dyne/cm; (18)Density: 1.385 g/cm3; (19)Flash Point: 214.384 °C; (20)Enthalpy of Vaporization: 91.489 kJ/mol; (21)Boiling Point: 581.674 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Production method of this chemical: The 2H-1-Benzopyran-2-one,4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)- could be obtained by the reactants of 4-Phenyl-but-3-en-2-one and 3-Carbethoxy-4,6-dihydroxycoumarin. This reaction needs the reagent of Et3N, and the solvents of Dioxane, H2O. The yield is 46 %. In addition, this reaction should be taken for 14 days at heated condition.
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Uses of this chemical: The 2H-1-Benzopyran-2-one,4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)- could react with Methanol to obtain the 6-Hydroxycyclocoumarol. This reaction needs the reagent of 4Percent HCl. The yield is 100 %. In addition, this reaction should be taken for 6 hours.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. It has risk of serious damage to the eyes. Wear eye / face protection when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: CC(=O)CC(C\1=C(/O)c2cc(O)ccc2OC/1=O)c3ccccc3
2.InChI: InChI=1/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3
3.InChIKey: IQWPEJBUOJQPDE-UHFFFAOYAN
4.Std. InChI: InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3
5.Std. InChIKey: IQWPEJBUOJQPDE-UHFFFAOYSA-N