RUBIDATE UV

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%.

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.