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2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester

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Name

2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester

EINECS N/A
CAS No. 59883-07-7 Density 1.327 g/cm3
PSA 93.06000 LogP 2.60440
Solubility N/A Melting Point N/A
Formula C16H16O6 Boiling Point 462.4 °C at 760 mmHg
Molecular Weight 304.299 Flash Point 169.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59883-07-7 (RUBIDATE  UV) Hazard Symbols N/A
Synonyms

1,4-Dihydroxy-2,3-naphthalenedicarboxylic acid diethyl ester;Ethyl 3-(ethoxycarbonyl)-1,4-dihydroxynaphthalene-2-carboxylate;NSC 91303;Rubidatum;

Article Data 9

2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester 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%.

2,3-Naphthalenedicarboxylicacid, 1,4-dihydroxy-, 2,3-diethyl ester can be prepared by succinic acid diethyl ester and phthalic acid diethyl ester

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

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.

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