-
Name
Ethyl 6,7-difluoro-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
- EINECS 601-229-4
- CAS No. 113046-72-3
- Article Data5
- CAS DataBase
- Density 1.5 g/cm3
- Solubility
- Melting Point 202 °C(Solv: chloroform (67-66-3); methanol (67-56-1))
- Formula C14H11F2NO3S
- Boiling Point 436.8 °C at 760 mmHg
- Molecular Weight 311.309
- Flash Point 218 °C
- Transport Information
- Appearance white crystalline power
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6,7-Difluoro-1-methyl-4-oxo-4H-2-th; ia-8b-aza-cyclobuta[a]naphthalene-3; -carboxylic acid ethyl ester;1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylicacid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester;
- PSA 73.60000
- LogP 3.08060
1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylicacid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester Specification
The IUPAC name of 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylicacid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester is ethyl 6,7-difluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate. With the CAS registry number 113046-72-3, it is also named as 6,7-Difluoro-1-methyl-4-oxo-4H-2-th; ia-8b-aza-cyclobuta[a]naphthalene-3; -carboxylic acid ethyl ester. The product's categories are Pharmaceutical Intermediates; Heterocycles series; Prulifloxacin. In addition, its molecular formula is C14H11F2NO3S and molecular weight is 311.30.
The other characteristics of 1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylicacid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester can be summarized as: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 172.67; (6)ACD/BCF (pH 7.4): 172.67; (7)ACD/KOC (pH 5.5): 1389.97; (8)ACD/KOC (pH 7.4): 1389.97; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.91 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 73.22 cm3; (15)Molar Volume: 207 cm3; (16)Polarizability: 29.03×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 218 °C; (20)Enthalpy of Vaporization: 69.33 kJ/mol; (21)Boiling Point: 436.8 °C at 760 mmHg; (22)Vapour Pressure: 7.87E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Fc1cc3c(cc1F)N2C(/SC2C)=C(\C3=O)C(=O)OCC
(2)InChI:InChI=1/C14H11F2NO3S/c1-3-20-14(19)11-12(18)7-4-8(15)9(16)5-10(7)17-6(2)21-13(11)17/h4-6H,3H2,1-2H3
(3)InChIKey:UUJUEXKIHKGFTH-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C14H11F2NO3S/c1-3-20-14(19)11-12(18)7-4-8(15)9(16)5-10(7)17-6(2)21-13(11)17/h4-6H,3H2,1-2H3
(5)Std. InChIKey:UUJUEXKIHKGFTH-UHFFFAOYSA-N
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