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| CAS No.: | 16600-22-9 |
|---|---|
| Name: | 7-CHLORO-4-HYDROXY-QUINOLINE-3-CARBOXYLIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C12H10ClNO3 |
| Molecular Weight: | 251.669 |
| Synonyms: | 3-Carbethoxy-4-hydroxy-7-chloroquinoline;Ethyl 7-chloro-4-hydroxy-3-quinolinecarboxylate;NSC 403048; |
| EINECS: | -0 |
| Density: | 1.351g/cm3 |
| Melting Point: | 296-298℃ |
| Boiling Point: | 378.4 °C at 760 mmHg |
| Flash Point: | 182.7 °C |
| PSA: | 59.42000 |
| LogP: | 2.77050 |
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Specification
The 3-Quinolinecarboxylicacid, 7-chloro-4-hydroxy-, ethyl ester, with CAS registry number 16600-22-9, has the systematic name of ethyl 7-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate. Besides this, it is also called Ethyl-7-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylate. And the chemical formula of this chemical is C12H10ClNO3.
Physical properties of 3-Quinolinecarboxylicacid, 7-chloro-4-hydroxy-, ethyl ester: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 37.08; (6)ACD/BCF (pH 7.4): 21.15; (7)ACD/KOC (pH 5.5): 149.76; (8)ACD/KOC (pH 7.4): 85.43; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 61.98 cm3; (15)Molar Volume: 186.1 cm3; (16)Polarizability: 24.57×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 182.7 °C; (20)Enthalpy of Vaporization: 62.63 kJ/mol; (21)Boiling Point: 378.4 °C at 760 mmHg; (22)Vapour Pressure: 6.3E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2c(c1)N/C=C(\C2=O)C(=O)OCC
(2)InChI: InChI=1/C12H10ClNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
(3)InChIKey: XWMCHSWUDMFGSW-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
(5)Std. InChIKey: XWMCHSWUDMFGSW-UHFFFAOYSA-N