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Basic Information
CAS No.: 57513-54-9
Name: 1,2-DIHYDRO-4-HYDROXY-1-METHYL-2-OXO-3-QUINOLINECARBOXYLIC ACID ETHYL ESTER
Article Data: 33
Molecular Structure:
Molecular Structure of 57513-54-9 (1,2-DIHYDRO-4-HYDROXY-1-METHYL-2-OXO-3-QUINOLINECARBOXYLIC ACID ETHYL ESTER)
Formula: C13H13NO4
Molecular Weight: 247.251
Synonyms: Ethyl4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate;Ethyl 4-hydroxy-1-methylcarbostyril-3-carboxylate;
Density: 1.328 g/cm3
Boiling Point: 353.3 °C at 760 mmHg
Flash Point: 167.5 °C
PSA: 68.53000
LogP: 1.42080
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    1,2-DIHYDRO-4-HYDROXY-1-METHYL-2-OXO-3-QUINOLINECARBOXYLIC ACID ETHYL ESTERAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The CAS register number of 3-Quinolinecarboxylicacid, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-, ethyl ester is 57513-54-9. It also can be called as 1,2-Dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylic acid ethyl ester and the IUPAC name about this chemical is (3Z)-3-[ethoxy(hydroxy)methylidene]-1-methylquinoline-2,4-dione. The molecular formula about this chemical is C13H13NO4 and the molecular weight is 247.25. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 3-Quinolinecarboxylicacid, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-, ethyl ester are: (1)ACD/LogP: 0.20; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 4.23; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 55.84Å2; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 63.72 cm3; (12)Molar Volume: 186 cm3; (13)Polarizability: 25.26x10-24cm3; (14)Surface Tension: 55.1 dyne/cm; (15)Enthalpy of Vaporization: 63.12 kJ/mol; (16)Boiling Point: 353.3 °C at 760 mmHg; (17)Vapour Pressure: 1.34E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c1c(cccc1)N(C(=O)C/2=C(\O)OCC)C
(2)InChI: InChI=1/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16/h4-7,17H,3H2,1-2H3/b13-10-
(3)InChIKey: QJFCRHMZUHTDQB-RAXLEYEMBW
(4)Std. InChI: InChI=1S/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16/h4-7,17H,3H2,1-2H3/b13-10-
(5)Std. InChIKey: QJFCRHMZUHTDQB-RAXLEYEMSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 17, Pg. 488, 1979.