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| CAS No.: | 154330-67-3 |
|---|---|
| Name: | Ethyl 6,7-difluoro-2-ethylmercapto-4-hydroxyquinoline-3-carboxylate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C14H13F2NO3S |
| Molecular Weight: | 313.325 |
| Synonyms: | Prulifloxacin InterMediate PL-7 |
| Density: | 1.412 g/cm3 |
| Melting Point: | 127-128 °C(Solv: xylene (1330-20-7)) |
| Boiling Point: | 419.073 °C at 760 mmHg |
| Flash Point: | 207.248 °C |
| Appearance: | pale yellow to white powder |
| PSA: | 84.72000 |
| LogP: | 3.50730 |
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Specification
The IUPAC name of Ethyl 6,7-difluoro-2-ethylmercapto-4-hydroxyquinoline-3-carboxylate is ethyl 2-ethylsulfanyl-6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate. With the CAS registry number 154330-67-3, it is also named as 3-Quinolinecarboxylicacid, 2-(ethylthio)-6,7-difluoro-4-hydroxy-, ethyl ester. The product is pale yellow to white powder. In addition, its molecular formula is C14H13F2NO3S and molecular weight is 313.32.
The other characteristics of Ethyl 6,7-difluoro-2-ethylmercapto-4-hydroxyquinoline-3-carboxylate can be summarized as: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1517; (6)ACD/BCF (pH 7.4): 1517; (7)ACD/KOC (pH 5.5): 6585; (8)ACD/KOC (pH 7.4): 6585; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.7 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 75.064 cm3; (15)Molar Volume: 226.363 cm3; (16)Polarizability: 29.758×10-24cm3; (17)Surface Tension: 49.055 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 197.358 °C; (20)Enthalpy of Vaporization: 65.391 kJ/mol; (21)Boiling Point: 402.72 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Fc2c(F)cc1c(C(=O)\C(=C(\SCC)N1)C(=O)OCC)c2
(2)InChI:InChI=1/C14H13F2NO3S/c1-3-20-14(19)11-12(18)7-5-8(15)9(16)6-10(7)17-13(11)21-4-2/h5-6H,3-4H2,1-2H3,(H,17,18)
(3)InChIKey:YKHPMXCEZRZUGN-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C14H13F2NO3S/c1-3-20-14(19)11-12(18)7-5-8(15)9(16)6-10(7)17-13(11)21-4-2/h5-6H,3-4H2,1-2H3,(H,17,18)
(5)Std. InChIKey:YKHPMXCEZRZUGN-UHFFFAOYSA-N