Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Ethyl 4-acetoxy-6,7-difluoro-2-(ethylthio)quinoline-3-carboxylate |
EINECS | N/A |
CAS No. | 154330-68-4 | Density | 1.367 g/cm3 |
PSA | 90.79000 | LogP | 3.72700 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H15F2NO4S | Boiling Point | 442.971 °C at 760 mmHg |
Molecular Weight | 355.362 | Flash Point | 221.701 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Ethyl4-acetoxy-6,7-difluoro-2-(ethylthio)quinoline-3-carboxylate; |
Article Data | 2 |
The IUPAC name of Ethyl 4-acetoxy-6,7-difluoro-2-(ethylthio)quinoline-3-carboxylate is ethyl 4-acetyloxy-2-ethylsulfanyl-6,7-difluoroquinoline-3-carboxylate. With the CAS registry number 154330-68-4, it is also named as 3-Quinolinecarboxylic acid, 4-(acetyloxy)-2-(ethylthio)-6,7-difluoro-, ethyl ester. The product's category is Intermediate of Prulifloxacin. In addition, its molecular formula is C16H15F2NO4S and its molecular weight is 355.36.
The other characteristics of Ethyl 4-acetoxy-6,7-difluoro-2-(ethylthio)quinoline-3-carboxylate can be summarized as: (1)ACD/LogP: 3.10; (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): 469; (6)ACD/BCF (pH 7.4): 469; (7)ACD/KOC (pH 5.5): 2844; (8)ACD/KOC (pH 7.4): 2844; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 90.79 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 86.459 cm3; (15)Molar Volume: 260.018 cm3; (16)Polarizability: 34.275×10-24cm3; (17)Surface Tension: 52.248 dyne/cm; (18)Density: 1.367 g/cm3; (19)Flash Point: 221.701 °C; (20)Enthalpy of Vaporization: 70.053 kJ/mol; (21)Boiling Point: 442.971 °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: Fc1cc2nc(SCC)c(c(OC(=O)C)c2cc1F)C(=O)OCC
(2)InChI: InChI=1/C16H15F2NO4S/c1-4-22-16(21)13-14(23-8(3)20)9-6-10(17)11(18)7-12(9)19-15(13)24-5-2/h6-7H,4-5H2,1-3H3
(3)InChIKey: SQBUMINRQFVBQZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C16H15F2NO4S/c1-4-22-16(21)13-14(23-8(3)20)9-6-10(17)11(18)7-12(9)19-15(13)24-5-2/h6-7H,4-5H2,1-3H3
(5)Std. InChIKey: SQBUMINRQFVBQZ-UHFFFAOYSA-N