[ CAS No. 127294-70-6 ]

Name: 127294-70-6|1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-(methylamino)piperidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid|98%
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SKU: A105718
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{[proInfo.proName]} (Synonyms:Baloxin) ,{[proInfo.pro_purity]}

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Quality Control of [ 127294-70-6 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 127294-70-6 ]

CAS No. :	127294-70-6	MDL No. :	MFCD00864925
Formula :	C₂₀H₂₄FN₃O₄	Boiling Point :	608.3°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	389.42 g/mol	Pubchem ID :	65958
Synonyms :	1. Balofloxacin

Calculated chemistry of of [ 127294-70-6 ]

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.44
TPSA :	83.8 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	1.09 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	4.76 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0366 mg/ml ; 0.000094 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Safety of [ 127294-70-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 127294-70-6 ]

* 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 [ 127294-70-6 ]

[ 127294-70-6 ] Synthesis Path-Downstream 1~11

1
3-methylaminopiperidine dihydrochloride [ No CAS ]
(PhO)3 B [ No CAS ]
[ 112811-72-0 ]
1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(3-methylaminopiperidin-1-yl)-3-quinolinecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.90 g (48.8%)	With sodium hydroxide; triethylamine; In acetonitrile;	Example 7 Synthesis of 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(3-methylaminopiperidin-1-yl)-3-quinolinecarboxylic acid using (PhO)3 B A mixture of 2.95 g of <strong>[112811-72-0]1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid</strong> (10 mmol), 3.75 g of 3-methylaminopiperidine 2HCl (20 mmol), 5.80 g of (PhO)3 B (20 mmol), 4.4 g of triethylamine (43 mmol) and 20 ml of acetonitrile was refluxed with heating for 6 hours. The reaction solution was cooled to room temperature, made acid with 6N--HCl and extracted with 10 ml of ethyl acetate twice. The pH of the water layer was adjusted to 8 to 9 with 25% NaOH, and separated crystals were filtered and dried to obtain 1.90 g (48.8%) of the objective compound.

Reference： [1]Patent: US5869661,1999,A

2
3-methylaminopiperidine dihydrochloride [ No CAS ]
[ 112811-72-0 ]
1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(3-methylaminopiperidin-1-yl)-3-quinolinecarboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%		Example 3 1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methylaminopiperidin-1-yl)-4-oxo-3-quinolinecarboxylic acid dihydrate An acetonitrile solution (30 mL) containing <strong>[112811-72-0]1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid</strong> (3 g), 3-methylaminopiperidine dihydrochloride (2.1 g), triethylamine (1.43 mL), and boron trifluoride-tetrahydrofuran complex (2.84 g) was stirred at room temperature for 2 hours. Triethylamine (5.71 mL) was further added to the reaction mixture, followed by stirring at room temperature for 24 hours. The solvent was evaporated under reduced pressure, and methanol (30 mL) was added to the residue. The mixture was refluxed for 6 hours, and the solvent was evaporated under reduced pressure. 80% Hydrated methanol (30 mL) was added to the residue, and the pH of the product was adjusted to 8 by use of 5N aqueous sodium hydroxide solution, followed by stirring at room temperature for 16 hours. The thus-produced crystals were recovered through filtration and dried, to thereby yield 3.98 g of the title compound (yield: 92%). 1H-NMR(400MHz,DMSO-d6) deltappm: 0.90-1.31(4H,m),1.31-2.12(4H,m),2.67-3.71(5H,m),3.77(3H,s),3.98-4.09(1H,m),7.85(1H,d,J=11.1Hz),8.78(1H,s) Elemental analysis: Calc. C;56.69%, H;6.62%, N;9.74% Obsd. C;56.48%, H;6.63%, N;9.86%
	With triethylamine; In acetonitrile;	EXAMPLE 13 A mixture of <strong>[112811-72-0]1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxoquinoline-3-carboxylic acid</strong> (2.95 g), 3-methylaminopiperidine dihydrochloride (6.69 g) and triethylamine (10 g) in acetonitrile (50 ml) was refluxed with stirring for 12 hours. The reaction mixture was concentrated in vacuum, and the residue was extracted with chloroform. The extract was washed with a saturated NaCl solution and concentrated in vacuo. The residue was purified by silica gel column chromatography (chloroform:methanol:ammoniumhydroxide=15:5:1) to give 1.28 g of 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methylaminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid, which was recrystallized from acetonitrile-water, colorless needles. m.p. 134-135 C.

Reference： [1]Patent: EP2130827,2009,A1 .Location in patent: Page/Page column 12
[2]Patent: US5051509,1991,A

3
[ 1016680-64-0 ]
[ 127294-70-6 ]
[ 1236145-63-3 ]

Yield	Reaction Conditions	Operation in experiment
57%	With potassium carbonate In N,N-dimethyl-formamide at 40℃;

Reference： [1]Location in patent: experimental part Feng, Lian-Shun; Liu, Ming-Liang; Wang, Bo; Chai, Yun; Hao, Xue-Qin; Meng, Shuai; Guo, Hui-Yuan [European Journal of Medicinal Chemistry, 2010, vol. 45, # 8, p. 3407 - 3412]

4
[ 4290-78-2 ]
[ 127294-70-6 ]
[ 1236145-62-2 ]

Yield	Reaction Conditions	Operation in experiment
59%	With potassium carbonate In N,N-dimethyl-formamide at 40℃; for 27.5h;

5
[ 16773-42-5 ]
[ 127294-70-6 ]
[ 1643323-92-5 ]

Yield	Reaction Conditions	Operation in experiment
91%	With potassium hydroxide In ethanol; water for 12h; Reflux;

Reference： [1]Li, Qing; Xing, Junhao; Cheng, Haibo; Wang, Hui; Wang, Jing; Wang, Shuai; Zhou, Jinpei; Zhang, Huibin [Chemical Biology and Drug Design, 2015, vol. 85, # 1, p. 79 - 90]

6
[ 166734-83-4 ]
[ 127294-70-6 ]
[ 1643323-96-9 ]

Yield	Reaction Conditions	Operation in experiment
68%	With potassium hydroxide In ethanol; water for 12h; Reflux;

Reference： [1]Li, Qing; Xing, Junhao; Cheng, Haibo; Wang, Hui; Wang, Jing; Wang, Shuai; Zhou, Jinpei; Zhang, Huibin [Chemical Biology and Drug Design, 2015, vol. 85, # 1, p. 79 - 90]

7
[ CAS Unavailable ]
[ 127294-70-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With sodium dodecyl-sulfate In aq. buffer at 20℃; for 0.25h;

Reference： [1]Qi, Yu; Zhao, Fang; Xie, Xiaomei; Xu, Xiangqian; Ma, Zhenyu [Spectroscopy Letters, 2015, vol. 48, # 5, p. 311 - 316]

8
[ CAS Unavailable ]
[ 127294-70-6 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With sodium dodecyl-sulfate In aq. buffer at 20℃; for 0.25h;

Reference： [1]Qi, Yu; Zhao, Fang; Xie, Xiaomei; Xu, Xiangqian; Ma, Zhenyu [Spectroscopy Letters, 2015, vol. 48, # 5, p. 311 - 316]

9
[ 127294-70-6 ]
[ 2216786-17-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / dichloromethane / 0.33 h / Cooling with ice 1.2: Cooling with ice 2.1: triethylamine / toluene 2.2: 110 - 120 °C

Reference： [1]Current Patent Assignee: SOUTHWEST UNIVERSITY - CN107827815, 2018, A

10
[ 98-97-5 ]
[ 4635-59-0 ]
[ 127294-70-6 ]
[ 2216786-18-2 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(3-methylaminopiperidin-1-yl)-3-quinolinecarboxylic acid With sodium hydrogencarbonate In dichloromethane for 0.333333h; Cooling with ice; Stage #2: 4-Chlorobutanoyl chloride In dichloromethane Cooling with ice; Stage #3: 2-pyrazylcarboxylic acid Further stages;	21 Example 21 Add 1 mmol of banofloxacin and 2 mL of DCM to a 100 mL round bottom flask. Cooled in the ice bath, Magnetic stirring, Add 3mmol NaHCO3, After 20 minutes, A solution of 2.5 mmol of 4-chlorobutanoyl chloride in DCM (2 mL) was added dropwise with a constant pressure dropping funnel (drip acceleration of about 1d/2s). Continue to react under the ice bath. TLC was monitored until the end of the reaction. Stop stirring, Add 15 mL of H2O and 20 mL of DCM. Adjust pH=3-4 with 1N HCl solution with stirring. If there is a solid, it will stand still. Filtering, The filter cake was washed 3 times with DCM. The filter cake is left for further purification; The filtrate was transferred to a separatory funnel. Liquid separation, The aqueous phase was extracted with DCM (15 mL×1). Combine the organic phase, Wash with saturated NaCl solution (15 mL × 1), Collect organic phase, Dry with anhydrous Na2SO4. Rotary evaporator to spin dry to obtain a crude product. Column chromatography to obtain a pure product, Vacuum drying, An intermediate is obtained.1 mmol of the above intermediate was added to a 100 mL round bottom flask. 5mL toluene, 2mmol Et3N, Stir for 20-30min, Add 2mmol of pyrazinecarboxylic acid (POA), After 10 minutes, move to 110 ° C ~ 120 ° C oil bath to reflux reaction, TLC was monitored until the reaction was complete. The reaction solution was spun dry using a rotary evaporator rotary evaporator. Add 30mL DCM and stir to dissolve. Filtering, The filter cake was washed 3 times with DCM. The filtrate was washed with 10% citric acid solution (15 mL x 1). Collect organic phase, Dry with anhydrous Na2SO4. Rotary evaporator to spin dry to obtain a crude product. Column chromatography to obtain a pure product.

Reference： [1]Current Patent Assignee: SOUTHWEST UNIVERSITY - CN107827815, 2018, A Location in patent: Paragraph 0102-0104

11
[ 79-04-9 ]
[ 127294-70-6 ]
[ 2216786-08-0 ]

Yield	Reaction Conditions	Operation in experiment
88%	With triethylamine In N,N-dimethyl-formamide at 20℃; for 24h;	Synthesis of compound 2a-g General procedure: 0.32 g (1.0 eq, 1 mmol) 1a was dissolved in 10 mL waterfreeDMF, and 150 μL (1.5 eq, 1.5 mmol) TEA and 169 μL(2.2 eq, 2.2 mmol) chloroacetyl chloride were added insequence. The solution was stirred at room temperature for24 h, After the reaction completion detected by TLC, 30 mLof deionized water was added. After filtration, the filter cakewas washed with deionized water and dried overnight in thevacuum chamber, 0.27 g of the target compound 2a wasobtained in a yield of 73%.Compound 2b-g was synthesized in the same way ascompound 2a in yields of 70-88%.
88%	With triethylamine In N,N-dimethyl-formamide at 20℃; for 24h;	Synthesis of compound 2a-g General procedure: 0.32 g (1.0 eq, 1 mmol) 1a was dissolved in 10 mL waterfreeDMF, and 150 μL (1.5 eq, 1.5 mmol) TEA and 169 μL(2.2 eq, 2.2 mmol) chloroacetyl chloride were added insequence. The solution was stirred at room temperature for24 h, After the reaction completion detected by TLC, 30 mLof deionized water was added. After filtration, the filter cakewas washed with deionized water and dried overnight in thevacuum chamber, 0.27 g of the target compound 2a wasobtained in a yield of 73%.Compound 2b-g was synthesized in the same way ascompound 2a in yields of 70-88%.
73.12%	In N,N-dimethyl-formamide at 0 - 20℃; for 24.5h;	14 Example 14 Synthesis of triazole Balofloxacin Take 0.389g of Balofloxacin, placed in a round bottom flask, add 10 mL DMF at 0 °C, stirring reaction at a constant rate for 10 min, slowly add chloroacetyl chloride 153µL, stir at 0 °C for 30 min, stir at room temperature for another 24 h, into the reaction solution add 3 times the volume of water, a large amount of insoluble matter was formed, stirred for another 1 hour, and filtered, the filter cake was dried to obtain an intermediate of 0.34 g, yield 73.12%. Weigh 0.1 g of intermediate, dissolved in 10mL acetonitrile, again added 22mg of sodium triazole, the reaction was carried out at 50 ° C for 48 h, and the reaction solution was concentrated, silica gel column chromatography and obtained new quinolone compound 0.078g, yield 58.33% (Synthetic route is shown in Figure 17)

Stage #1: 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(3-methylaminopiperidin-1-yl)-3-quinolinecarboxylic acid With Sodium hydrogenocarbonate In dichloromethane for 0.333333h; Cooling with ice; Stage #2: chloroacetyl chloride In dichloromethane Cooling with ice;

10 Example 10 Add 1 mmol of banofloxacin and 2 mL of DCM to a 100 mL round bottom flask. Cooled in the ice bath, Magnetic stirring, Add 3mmol NaHCO3, After 20 minutes, A 2.5 mmol solution of 2-chloroacetyl chloride in DCM (2 mL) was added dropwise with a constant pressure dropping funnel (drip acceleration was about 1 d / 2 s). Continue to react under the ice bath. TLC was monitored until the end of the reaction. Stop stirring, Add H2O15mL and DCM 20mL, Adjust pH=3-4 with 1N HCl solution with stirring. If there is a solid, it will stand still. Filtering, The filter cake was washed 3 times with DCM. The filter cake is left for further purification; The filtrate was transferred to a separatory funnel. Liquid separation, The aqueous phase was extracted with DCM (15 mL×1). Combine the organic phase, Wash with saturated NaCl solution (15 mL × 1), Collect organic phase, Dry with anhydrous Na2SO4. Rotary evaporator to spin dry to obtain a crude product. Column chromatography to obtain a pure product, Vacuum drying, Get the product.

Reference： [1]Li, Weitian; Hong, Ge; Mao, Lina; Xu, Zengping; Wang, Jiawen; Wang, Wenzhi; Liu, Tianjun [Medicinal Chemistry Research, 2022, vol. 31, # 5, p. 705 - 719]
[2]Li, Weitian; Hong, Ge; Mao, Lina; Xu, Zengping; Wang, Jiawen; Wang, Wenzhi; Liu, Tianjun [Medicinal Chemistry Research, 2022, vol. 31, # 5, p. 705 - 719]
[3]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - CN108864043, 2018, A Location in patent: Paragraph 0042; 0078; 0079
[4]Current Patent Assignee: SOUTHWEST UNIVERSITY - CN107827815, 2018, A Location in patent: Paragraph 0074; 0075

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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 127294-70-6 ]

Quality Control of [ 127294-70-6 ]

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[ 127294-70-6 ] Synthesis Path-Downstream 1~11

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