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CAS No.: | 26892-90-0 |
---|---|
Name: | 4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 53 |
Molecular Structure: | |
Formula: | C12H11NO3 |
Molecular Weight: | 217.224 |
Synonyms: | 3-Ethoxycarbonyl-4-quinolinol;4-Hydroxyquinoline-3-carboxylic acid ethyl ester;Ethyl 4-hydroxyquinoline-3-carboxylate;NSC 4345;4-Oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester;3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester; |
EINECS: | -0 |
Density: | 1.246 g/cm3 |
Melting Point: | 270oC |
Boiling Point: | 343.7 °C at 760 mmHg |
Flash Point: | 161.7 °C |
Appearance: | Off-white Powder |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 59.42000 |
LogP: | 2.11710 |
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The 3-Quinolinecarboxylicacid, 4-hydroxy-, ethyl ester, with the CAS registry number 26892-90-0, is also known as 4-Hydroxyquinoline-3-carboxylic acid ethyl ester. It belongs to the product categories of Acids and Derivatives; Heterocycles. This chemical's molecular formula is C12H11NO3 and molecular weight is 217.22. What's more, its IUPAC name is ethyl 4-oxo-1H-quinoline-3-carboxylate.
Physical properties of 3-Quinolinecarboxylicacid, 4-hydroxy-, ethyl ester are: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/BCF (pH 5.5): 53.16; (5)ACD/KOC (pH 5.5): 598.08; (6)ACD/KOC (pH 7.4): 598.11; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 57.08 cm3; (13)Molar Volume: 174.1 cm3; (14)Surface Tension: 46.7 dyne/cm; (15)Density: 1.246 g/cm3; (16)Flash Point: 161.7 °C; (17)Enthalpy of Vaporization: 58.76 kJ/mol; (18)Boiling Point: 343.7 °C at 760 mmHg; (19)Vapour Pressure: 6.92E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CNC2=CC=CC=C2C1=O
(2)InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
(3)InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N