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Cas Database |
| Name |
Ulifloxacin |
EINECS | 601-220-5 |
| CAS No. | 112984-60-8 | Density | 1.58 g/cm3 |
| PSA | 99.87000 | LogP | 2.26640 |
| Solubility | N/A | Melting Point |
215-218 °C (decomp) |
| Formula | C16H16FN3O3S | Boiling Point | 577 °C at 760 mmHg |
| Molecular Weight | 349.386 | Flash Point | 302.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
AF 3013;NAD 394;NM 394;6-Fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid; |
Article Data | 8 |
Ulifloxacin Synthetic route
- 113028-17-4
ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylate With water; potassium hydroxide at 80 - 85℃; for 1h; Stage #2: With acetic acid In water at 20℃; for 1h; pH=6.5 - 7; | 97% |
| With water; potassium hydroxide at 60 - 70℃; Large scale; | 97.3% |
| With potassium hydroxide at 20℃; for 5h; | 90% |
| With potassium hydroxide In water; tert-butyl alcohol at 50 - 60℃; for 1h; | 88% |
| Stage #1: ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylate With water; potassium hydroxide; tert-butyl alcohol at 20 - 60℃; Stage #2: With water; acetic acid In tert-butyl alcohol |
- 113046-72-3
ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 20℃; for 5h; | 90% |
| Multi-step reaction with 2 steps 1: 84 percent / dimethylformamide / Ambient temperature 2: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme | |
| Multi-step reaction with 2 steps 1: dimethyl sulfoxide / 4 h / 60 °C 2: potassium hydroxide / 5 h / 20 °C View Scheme |
- 113028-75-4
3,4-difluorophenyl isothiocyanate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 2: 2.22 g / K2CO3 / dimethylformamide / 1 h / 70 °C 3: 0.350 g / PPE / 1.5 h / 80 °C 4: 84 percent / dimethylformamide / Ambient temperature 5: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme | |
| Multi-step reaction with 7 steps 1: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 2: dimethylformamide / 1.) 0 deg C, 1.5 h, 2.) RT, 2 h 3: 58 percent / diphenyl ether / 5 h / 240 °C 4: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 5: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 6: 84 percent / dimethylformamide / Ambient temperature 7: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 84339-06-0
ethyl 7,6-difluoro-4-hydroxy-2-mercaptoquinoline-3-carboxylate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 2: 84 percent / dimethylformamide / Ambient temperature 3: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 144514-15-8
3,4-difluorophenyl dithiocarbamic acid triethylammonium
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: ethyl chloroformate, triethylamine / CHCl3 / 3.5 h / Ambient temperature 2: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 3: 2.22 g / K2CO3 / dimethylformamide / 1 h / 70 °C 4: 0.350 g / PPE / 1.5 h / 80 °C 5: 84 percent / dimethylformamide / Ambient temperature 6: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme | |
| Multi-step reaction with 8 steps 1: ethyl chloroformate, triethylamine / CHCl3 / 3.5 h / Ambient temperature 2: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 3: dimethylformamide / 1.) 0 deg C, 1.5 h, 2.) RT, 2 h 4: 58 percent / diphenyl ether / 5 h / 240 °C 5: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 6: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 7: 84 percent / dimethylformamide / Ambient temperature 8: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 113028-77-6
ethyl 6,7-difluoro-4-hydroxy-2-<(methoxymethyl)thio>-quinoline-3-carboxylate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 2: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 3: 84 percent / dimethylformamide / Ambient temperature 4: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 144514-35-2
3-(3,4-difluorophenyl)-4-methyl<1,3>thiazetidin-2-ylidenemalonate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 0.350 g / PPE / 1.5 h / 80 °C 2: 84 percent / dimethylformamide / Ambient temperature 3: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 113028-76-5
diethyl<<(3,4-difluorophenyl)amino><(methoxymethyl)-thio>methylene>malonate
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 58 percent / diphenyl ether / 5 h / 240 °C 2: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 3: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 4: 84 percent / dimethylformamide / Ambient temperature 5: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 2.22 g / K2CO3 / dimethylformamide / 1 h / 70 °C 2: 0.350 g / PPE / 1.5 h / 80 °C 3: 84 percent / dimethylformamide / Ambient temperature 4: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme | |
| Multi-step reaction with 6 steps 1: dimethylformamide / 1.) 0 deg C, 1.5 h, 2.) RT, 2 h 2: 58 percent / diphenyl ether / 5 h / 240 °C 3: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 4: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 5: 84 percent / dimethylformamide / Ambient temperature 6: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
- 3863-11-4
3,4-difluoroaniline
- 112984-60-8
ulifloxacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 0 °C 2: ethyl chloroformate, triethylamine / CHCl3 / 3.5 h / Ambient temperature 3: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 4: 2.22 g / K2CO3 / dimethylformamide / 1 h / 70 °C 5: 0.350 g / PPE / 1.5 h / 80 °C 6: 84 percent / dimethylformamide / Ambient temperature 7: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme | |
| Multi-step reaction with 9 steps 1: 0 °C 2: ethyl chloroformate, triethylamine / CHCl3 / 3.5 h / Ambient temperature 3: 1.) KOH / 1.) dioxane, RT, 30 min., 2.) 4 deg C, 15 h 4: dimethylformamide / 1.) 0 deg C, 1.5 h, 2.) RT, 2 h 5: 58 percent / diphenyl ether / 5 h / 240 °C 6: 99 percent / 35percent HCl / ethanol / 2 h / Ambient temperature 7: 47 percent / K2CO3, KI / dimethylformamide / 0.5 h / 105 - 110 °C 8: 84 percent / dimethylformamide / Ambient temperature 9: 88 percent / KOH / 2-methyl-propan-2-ol; H2O / 1 h / 50 - 60 °C View Scheme |
Ulifloxacin Specification
The IUPAC name of Ulifloxacin is 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid. With the CAS registry number 112984-60-8, it is also named as (1RS)-6-Fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-4H-(1,3)thiazeto(3,2-a)quinoline-3-carboxylic acid. The product's categories are API Intermediates; Prulifloxacin; Intermediate of Prulifloxacin. In addition, its molecular formula is C16H16FN3O3S and molecular weight is 349.38.
The other characteristics of Ulifloxacin can be summarized as: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.21; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 6; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.39 Å2; (13)Index of Refraction: 1.724; (14)Molar Refractivity: 87.65 cm3; (15)Molar Volume: 220.8 cm3; (16)Polarizability: 34.75×10-24cm3; (17)Surface Tension: 78.9 dyne/cm; (18)Density: 1.58 g/cm3; (19)Flash Point: 302.8 °C; (20)Enthalpy of Vaporization: 90.87 kJ/mol; (21)Boiling Point: 577 °C at 760 mmHg; (22)Vapour Pressure: 3.73E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Fc2cc4c(cc2N1CCNCC1)N3C(/SC3C)=C(\C4=O)C(=O)O
(2)InChI:InChI=1/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)
(3)InChIKey:SUXQDLLXIBLQHW-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)
(5)Std. InChIKey:SUXQDLLXIBLQHW-UHFFFAOYSA-N
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