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[ CAS No. 85721-33-1 ] {[proInfo.proName]}

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Chemical Structure| 85721-33-1
Chemical Structure| 85721-33-1
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Tahani Y. A. Alanazi ; Manal A. Almalki ; Mahmoud A. Mohamed , et al. DOI:

Abstract: Implementing the Lean Six Sigma methodology is highly recommended for minimizing analysis waste and improving efficiency and productivity. Developing green analytical UPLC and MCR methods to evaluate the solvent used and ensure safety and sustainability is also necessary. The current research work studies the development of analytical eco-scale, analytical greenness (AGREE), analytical greenness for sample preparation (AGREEprep), green analytical procedure index (GAPI), and complementary green analytical procedure index (ComplexGAPI) tools for greenness assessment of validated novel and simple RP-UPLC and MCR methods for simultaneous estimation and separation of Ciprofloxacin (CIP), Azithromycin (AZI), and Diclofenac sodium (DIC) in their pure and dosage form. The analytical method employed for the UPLC was isocratic and utilized a mobile phase consisting of ethanol and acidic water in a ratio of 75:25. The pH of the mobile phase was adjusted to 2.5, and detection was performed using UV at a wavelength of 210 nm. The flow rate was set at 0.3 mLmin?1, and a stationary phase RRHD C18 column (50 mm × 2.6 mm, 1.8 μm) was used. The column oven temperature was maintained at 25°C throughout all the sequences. The Parameters affecting the separation and detection were optimized. The spectral overlapping of the drugs has been effectively resolved through the mean centering of ratio (MCR) spectra approach. This approach was used at 316.5, 240.7, and 208.6 nm for CIP, DIC, and AZI, respectively. Based on the calibration curves, it was found that the UPLC and MCR methods were linear in the (5–50 μgmL?1) and (5–30 μgmL?1) ranges for all drugs, with a correlation coefficient greater than 0.999. Additionally, the primary recovery of the method was calculated and yielded excellent results, with recovery rates ranging between 99.8 and 100.7%. The recommended technique has been validated per ICH recommendations.

Keywords: Covid-19 Drugs ; RP-UPLC ; Green Analytical Chemistry ; MCR spectra ; Lean Six Sigma Approach

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Product Details of [ 85721-33-1 ]

CAS No. :85721-33-1 MDL No. :MFCD00185755
Formula : C17H18FN3O3 Boiling Point : -
Linear Structure Formula :HN(CH2)4NC9H3N(C3H5)(F)(O)COOH InChI Key :MYSWGUAQZAJSOK-UHFFFAOYSA-N
M.W : 331.34 Pubchem ID :2764
Synonyms :
Bay-09867
Chemical Name :1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Calculated chemistry of [ 85721-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.41
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.25
TPSA : 74.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.32
Solubility : 15.7 mg/ml ; 0.0474 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 334.0 mg/ml ; 1.01 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.104 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.51

Safety of [ 85721-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P270-P264-P308+P311-P405 UN#:N/A
Hazard Statements:H371 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85721-33-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 85721-33-1 ]

[ 85721-33-1 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 110-85-0 ]
  • [ 93107-30-3 ]
  • [ 85721-33-1 ]
YieldReaction ConditionsOperation in experiment
In water; Example 1 26.5 parts by weight of 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid are introduced into a solution of 26.7 parts by weight of piperazine in 200 parts by volume of water, which is heated to reflux. The mixture is kept under reflux for 90 minutes and then cooled. The precipitate is separated off, washed with water and dried. 31.5 parts by weight (95.2percent of theory) of 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid are obtained.
960 mg In dimethyl sulfoxide;Heating; To a solution of 7 (3.77 mmoles) in DMSO (30 mL) in a round bottom flask was added the piperazine ( 15 mmoles) and the mixture was heated to 90 °C. The reaction was monitored by HPLC. Upon complete consumption of the starting material, the reaction mixture was cooled to room temperature. 4 N HCl was added to the mixture to adjust the pH to 7. Ciprofloxacin (1) was allowed to gradually precipitate in a 4 °C fridge. The solid was filtered, washed three times with water and three times with acetone and dried, affording 960 mg yellow solid.
  • 2
  • [ 93107-30-3 ]
  • [ 85721-33-1 ]
YieldReaction ConditionsOperation in experiment
In water; Example 2 26.7 parts by weight of piperazine and 26.5 parts by weight of 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid in 200 parts by volume of water are heated to 120 C. in an autoclave for 60 minutes and the mixture is then worked up as in Example 1. 30.9 parts by weight (93.4% of theory) of 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1piperazinyl)-3quinolinecarboxylic acid are obtained.
  • 3
  • 1-butylmethylsilyl piperazine [ No CAS ]
  • [ 93107-30-3 ]
  • [ 85721-33-1 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3 1-Cyclopropyl-6-fluoro-1,4-dihydro 4-oxo-7-[1-piperazinyl)-quinoline-3-carboxylic Acid (R1: Cyclopropyl; R2: Hydrogen) In a manner similar to that of Example 1, 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid (II, R1: cyclopropyl; X: fluoro) is reacted with 1-butylmethylsilyl piperazine (III, R2: hydrogen; R3 and R4: methyl; R5: t-butyl) to give a solid compound. Yield. 95percent. Melting point; 270° C. NMR(CF3 COOD)ppm: 9.35(1H, s), 8.29-8.35(1H, d), 7.94-7.98 (1H, d), 4.13(1H, m), 3.83-4.02(8H, m), 1.48-1.73(4H, m).
  • 4
  • copper(II) choride dihydrate [ No CAS ]
  • [ 85721-33-1 ]
  • [ 2848-01-3 ]
  • C32H31CuFN3O5P*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
69.2% With sodium methylate; In methanol; for 3h;pH Ca. 6.8;Reflux; General procedure: Methanolic solution of CuCl2 2H2O (1.5 mmol) was added to a methanolic solution of 3-(diphenylphosphino)-propionic acid (L) (1.5 mmol) followed by the addition of a previously prepared methanolic solution of sparfloxacin (SFLH) (1.5 mmol) in presence of CH3ONa (1.5 mmol). The pH of the reaction mixture was adjusted to ～6.8. The resulting solution was refluxed for 3 h on a water bath, followed by concentrating to half of its volume. A fine, green amorphous product obtained was washed with ether/hexane/chloroform and dried in vacuum desiccators. The proposed reaction for the synthesis of complexes is shown in scheme 1 .
  • 5
  • oxovanadium(IV) sulfate [ No CAS ]
  • [ 85721-33-1 ]
  • [ 2848-01-3 ]
  • C32H31FN3O6PV [ No CAS ]
YieldReaction ConditionsOperation in experiment
62.61% In methanol; for 10h;pH Ca. 6.8;Reflux; To a hot solution of VOSO4 (2) (5 mmol) in MeOH(25.0 mL), previously prepared methanolic solution ofligand 3-(diphenylphosphino)-propionic acid (1) (5 mmol)was added, with constant stirring. Then, alkaline methanolicsolution of ciprofloxacin (5 mmol) was added. The pH of thereaction mixture was adjusted to*6.8. The resulting greensolution was refluxed for 10 h and concentrated under vacuum.Upon addition of Et2O, a green solid precipitate wasobtained, which was collected by filtration, washed withEt2O and dried in vacuo (Gajera et al., 2015). General synthesisof complexes is shown in Scheme 1. Yield: 62.61 %.M.P:[300. Anal. Calcd (%). for C32H33FN3O6PV: C, 58.54;H, 5.07; N, 6.40; V, 7.76. Found (%): C, 58.24; H, 4.76; N,6.89; V, 7.26. UV-VIS in DMSO [kmax/nm (e/M-1 cm-1)]:421 (23,729), 584 (17,100), 807 (12,391). FT-IR: tmax(cm-1) m(C=O)pyridone 1628, m(CO2)asym 1586, m(CO2)-sym 1384, m = m(CO2)asym-m(CO2)sym = 202, m(V=O)952, m(M-O) 513 cm-1. ESI-MS (m/z):654.62 [M?].
  • 6
  • [ 17641-08-6 ]
  • [ 85721-33-1 ]
  • 1-cyclopropyl-6-fluoro-7-(4-(2-(3-methoxyphenylamino)-2-oxoethyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With triethylamine; potassium iodide; In N,N-dimethyl-formamide; at 125℃;Inert atmosphere; General procedure: To a solutionof CP (0.6036 mmol) in dry DMF (2 mL), triethylamine(1.8108 mmol) and potassium iodide (0.0603 mmol) wereadded at RT under N2 atmosphere. To the resultant mixture,2a (0.6036 mmol) was added and heated at 125 C. Afterthe reaction was complete, as indicated by TLC, DMF wasevaporated in vacuo. The obtained residue was diluted with20 mL of water. The compound was extracted with CH2Cl2(3 × 5 mL). The organic layers were collected, washed withsaturated brine solution, dried over anhydrous Na2SO4 andconcentrated in vacuo. The resultant crude was purified bycolumn chromatography [CH2Cl2/MeOH (1-10%)] to getthe title compounds (3a-r).
  • 7
  • [ 85721-33-1 ]
  • [ 17329-87-2 ]
  • 7-(4-(2-((4-nitrophenyl)amino)-2-oxoethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine; potassium iodide; In N,N-dimethyl-formamide; at 125℃;Inert atmosphere; General procedure: To a solutionof CP (0.6036 mmol) in dry DMF (2 mL), triethylamine(1.8108 mmol) and potassium iodide (0.0603 mmol) wereadded at RT under N2 atmosphere. To the resultant mixture,2a (0.6036 mmol) was added and heated at 125 C. Afterthe reaction was complete, as indicated by TLC, DMF wasevaporated in vacuo. The obtained residue was diluted with20 mL of water. The compound was extracted with CH2Cl2(3 × 5 mL). The organic layers were collected, washed withsaturated brine solution, dried over anhydrous Na2SO4 andconcentrated in vacuo. The resultant crude was purified bycolumn chromatography [CH2Cl2/MeOH (1-10%)] to getthe title compounds (3a-r).
  • 8
  • [ 85721-33-1 ]
  • [ 4876-10-2 ]
  • 1-cyclopropyl-6-fluoro-7-(4-((2-oxo-1,2-dihydroquinolin-4-yl)methyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
75.7% Ciprofloxacin (2.1; 1 g, 3.02 mmol, 1 eq) was added to a 1:1 mix of acetonitrile and water (so mL total). After stirring for s minutes, potassium carbonate (1251 mg, 9.05mmol, 3 eq) was added and the mixture stirred for a further s minutes. Once fully dissolved, <strong>[4876-10-2]4-(bromomethyl)quinolin-2(1H)-one</strong> (683 mg, 2.87 mmol, 0.95 eq) was added slowly over the course of 1 hour and the mixture subsequently stirred for 24 hours. Upon completion, extraction using dichloromethane (2xloo mL), using a iM solution of citric acid to neutralise the aqueous phase, resulted in formation of a whiteprecipitate. The precipitate was filtered, washed with distilled water (ioo mL) and methanol (ioo mL) then re-dissolved in excess DM50. Purification was achieved using an SCX-2 catch and release cartridge (see Solid Phase Extraction method) to afford compound 2.14 (1.06 g, 75.7percent yield) as a pale yellow solid. LC-MS Retention time 2.92 minutes, found 489.0 [M+H] calculated for C27H25FN404489.52 [M+H].
  • 9
  • [ 85721-33-1 ]
  • [ 71831-21-5 ]
  • 1-cyclopropyl-6-fluoro-7-(4-(4-(hydroxymethyl)benzyl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Ciprofloxacin (2.1; 100 mg, 0.30 mmol, 1 eq)was added to a 1:1 mix of acetonitrile and distilled water (s mL total). After stirring for s minutes, potassium carbonate (125 mg, 0.91 mmol, 3 eq) was added and the mixture stirred for a further minutes. Once fully dissolved, <strong>[71831-21-5](4-(bromomethyl)phenyl)methanol</strong> (61 mg, 0.30 mmol, 1 eq) was addedslowly over the course of 1 hour and the mixture subsequently stirred for 7 days. Upon completion, the product was extracted with dichloromethane (2x20 mL) using a 1M solution of citric acid to neutralise the aqueous phase. Combined organic fractions were washed with distilled water (20 mL) and dried over MgSO4, filtered and concentrated in vacuo to give the crude product. Purification was achieved using an SCX-2 catch andrelease cartridge (see Solid Phase Extraction method) to afford 2.44 as an off white solid. 1H NMR (400 MHz, CDC13) 6 15.05 (br. s., 1H), 8.75 (s, 1H), 7.99 (d, J = 13.09 Hz, 1H),7.36 (m, H), 4.71 (s, 2H), 3.61 (s, 2H), 3.50 - 3.56 (m, 1H), 3.32 - 3.38 (m, 4H), 2.65 -2.71 (m, 4H), 1.34 - 1.40 (m, 2H), 1.16 - 1.22 (m, 2H) 13C NMR (ioo MHz, CDC13) 6177.1, 167.1, 155.0, 152.5, 147.4, 146.1, 146.0, 140.0, 139.1, 137.0, 129.4, 128.2, 127.1,119.8, 119.7, 112.5, 112.3, 108.1, 104.8, 6.i, 62.6, 53.5, 52.6, 49.9, 49.8, 35.3, 8.2; LCMS Retention time 5.03 minutes, Found 452.2 [M+H] calculated for C25H26FN304452.50 [M+H]
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