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40059-53-8

Basic Information
CAS No.: 40059-53-8
Name: 1,2-Dihydro-4-hydroxy-2-oxo-3-quinolinecarboxylic acid ethyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 40059-53-8 (1,2-Dihydro-4-hydroxy-2-oxo-3-quinolinecarboxylic acid ethyl ester)
Formula: C12H11NO4
Molecular Weight: 233.224
Synonyms: 3-Ethoxycarbonyl-2,4-dihydroxyquinoline;Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate;
Density: 1.363 g/cm3
Melting Point: 208 °C
Boiling Point: 457.986 °C at 760 mmHg
Flash Point: 230.782 °C
PSA: 79.39000
LogP: 1.41040
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Specification

The CAS register number of 3-Quinolinecarboxylicacid, 1,2-dihydro-4-hydroxy-2-oxo-, ethyl ester is 40059-53-8. It also can be called as 4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid ethyl ester and the IUPAC name about this chemical is (3Z)-3-[ethoxy(hydroxy)methylidene]-1H-quinoline-2,4-dione. The molecular formula about this chemical is C12H11NO4 and the molecular weight is 233.22. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 3-Quinolinecarboxylicacid, 1,2-dihydro-4-hydroxy-2-oxo-, ethyl ester are: (1)ACD/LogP: 1.81; (2)ACD/LogD (pH 7.4): -2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 75.63Å2; (11)Index of Refraction: 1.61; (12)Molar Refractivity: 58.675 cm3; (13)Molar Volume: 169.178 cm3; (14)Polarizability: 23.261x10-24cm3; (15)Surface Tension: 58.979 dyne/cm; (16)Enthalpy of Vaporization: 75.678 kJ/mol; (17)Boiling Point: 457.986 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)C\1=C(/O)c2ccccc2NC/1=O
(2)InChI: InChI=1/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15)
(3)InChIKey: LGLPFJDOUVCBNP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15)
(5)Std. InChIKey: LGLPFJDOUVCBNP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 163mg/kg (163mg/kg)   Pharmaceutical Chemistry Journal Vol. 26, Pg. 138, 1992.