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| CAS No.: | 59883-07-7 |
|---|---|
| Name: | RUBIDATE UV |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C16H16O6 |
| Molecular Weight: | 304.299 |
| Synonyms: | 1,4-Dihydroxy-2,3-naphthalenedicarboxylic acid diethyl ester;Ethyl 3-(ethoxycarbonyl)-1,4-dihydroxynaphthalene-2-carboxylate;NSC 91303;Rubidatum; |
| Density: | 1.327 g/cm3 |
| Boiling Point: | 462.4 °C at 760 mmHg |
| Flash Point: | 169.3 °C |
| PSA: | 93.06000 |
| LogP: | 2.60440 |
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- Total:29 Page 1 of 1 1
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Specification
The 2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester, with the CAS registry number 59883-07-7, is also known as Ethyl 3-(ethoxycarbonyl)-1,4-dihydroxynaphthalene-2-carboxylate. This chemical's molecular formula is C16H16O6 and molecular weight is 304.30. What's more, its IUPAC name is Diethyl 1,4-dihydroxynaphthalene-2,3-dicarboxylate. Its classification code is: Drug / Therapeutic Agent.
Physical properties of 2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester are: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.76; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 2459.19; (6)ACD/BCF (pH 7.4): 1780.27; (7)ACD/KOC (pH 5.5): 9292.45; (8)ACD/KOC (pH 7.4): 6727.04; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 80.67 cm3; (15)Molar Volume: 229.2 cm3; (16)Polarizability: 31.98×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 169.3 °C; (20)Enthalpy of Vaporization: 75.11 kJ/mol; (21)Boiling Point: 462.4 °C at 760 mmHg; (22)Vapour Pressure: 3.6E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by succinic acid diethyl ester and phthalic acid diethyl ester. This reaction will need reagent Na and solvent ethanol with the reaction time of 2.5 hours. The yield is about 52%.
Uses of 2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester: it can be used to produce 1,4-dihydroxy-[2]naphthoic acid at the ambient temperature. It will need reagents sodium hydroxide, sodium thiosulfate and solvent H2O with the reaction time of 18 hours. The yield is about 87%.
![2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl estert can be used to produce 1,4-dihydroxy-[2]naphthoic acid at the ambient temperature](/UserFilesUpload/Uses of 2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2c(O)c1ccccc1c(O)c2C(=O)OCC
(2)Std. InChI: InChI=1S/C16H16O6/c1-3-21-15(19)11-12(16(20)22-4-2)14(18)10-8-6-5-7-9(10)13(11)17/h5-8,17-18H,3-4H2,1-2H3
(3)Std. InChIKey: GTBYFJITPRWOBT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 3012mg/kg (3012mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 21, Pg. 158, 1986. |