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[ CAS No. 151213-40-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 151213-40-0
Chemical Structure| 151213-40-0
Structure of 151213-40-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 151213-40-0 ]

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Product Details of [ 151213-40-0 ]

CAS No. :151213-40-0 MDL No. :MFCD08458306
Formula : C7H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSCPLKVBWDOSAI-NKWVEPMBSA-N
M.W : 126.20 Pubchem ID :10313138
Synonyms :
Chemical Name :(4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine

Calculated chemistry of [ 151213-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.97
TPSA : 24.06 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : -0.8
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.59
Solubility : 32.4 mg/ml ; 0.256 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 125.0 mg/ml ; 0.99 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 4.81 mg/ml ; 0.0381 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 151213-40-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P302+P352-P370+P378-P362+P364-P332+P313-P305+P351+P338+P310-P403+P235 UN#:2735
Hazard Statements:H315-H318-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 151213-40-0 ]

* 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.

  • Upstream synthesis route of [ 151213-40-0 ]
  • Downstream synthetic route of [ 151213-40-0 ]

[ 151213-40-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 112811-71-9 ]
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
89.78%
Stage #1: at 90 - 100℃; for 3 h;
Stage #2: With triethylamine In acetonitrile at 20℃; for 0.5 h; 		In a 2000 mL three-necked round-bottomed flask, 150.00 g of acetic anhydride was added, stirred, heated to 80 °C,boric acid 28. 00g, stirring evenly, slowly warming to 110 °C, stirring reaction 2 hours. Cooled to 60-70 ° C, ethyl 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylate 100 was added. And the reaction was continued at 90 to 100 °C for 3 hours. After completion of the reaction, the reaction mixture was cooled to room temperature. 650 mL of acetonitrile and 592 mL of triethylamine were added to the reaction solution, and the mixture was stirred for 30 minutes. To the reaction solution was added 39.39 g of (S, S) -2,8-diazabicyclo [4.3.0] nonane (1.01eq), heating reflux reaction 3 hours, TLC detection reaction is completed, down to room temperature, stirring 30 minutes, ice bath temperature 5 ~ 10 °C 90mL concentrated hydrochloric acid, adjust PH = 1. 2, continue ice bath Stirring and crystallization for 8 hours, filtration, ice-ethanol 50mLX2 washing filter cake, filter cake 50 ~ 60 ° C / _0.095MPa vacuum drying 12 hours to obtain crude moxifloxacin hydrochloride 121. 48g light yellow powder, yield: 89 78percent, HPLC: 99.7percent.
Reference： [1] Patent: CN102731496, 2016, B, . Location in patent: Paragraph 0038; 0039
  • 2
  • [ 139678-43-6 ]
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
89.1%
Stage #1: With triethylamine In acetonitrile at 15℃;
Stage #2: With hydrogenchloride In water		 To the other reactor was added 60 g of (S, S) -2,8-diazabicyclo [4.3.0] nonane,40 (^ acetonitrile,4 (^ triethylamine,120 g of the above-prepared moxifloxacin hydrochloride intermediate was added with stirring,The reaction temperature was 15 ° C,The tracking reaction was monitored by TLC,To (S, S) -2,8-diazabicyclo [4.3.0] nonane;After the reaction is complete,The filtrate was added with 50 g of purified water, Keeping the temperature of the reaction solution at about 20 ° C,Concentrated hydrochloric acid,To a pH of 0.5, Stirring crystallization centrifugal filtration, And the resulting solid was dried at 70 ° C for about 7 hours,Moxifloxacin hydrochloride was crude 114g,The crude yield of moxifloxacin hydrochloride was 91.8percent and the purity of HPCL was 99.45percent.
Reference： [1] Patent: CN104031043, 2016, B, . Location in patent: Paragraph 0028; 0029
  • 3
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
76.3%
Stage #1: With triethylamine In acetonitrile at 80 - 90℃; for 5 h; Large scale
Stage #2: With hydrogenchloride In methanol at 0 - 20℃; for 3 h; Large scale		 (1) The 100L reactor was sequentially charged with 24.49 kg of Im-1 and 60 L of acetonitrile.Further, 8.77 kg of SM2 and 11.71 kg of triethylamine were added, and the mixture was heated to reflux at 80 to 90 ° C with stirring.(2) Reflow reaction for 5 h, TLC monitoring (developing solvent: ethyl acetate).(3) After the reaction is completed, the temperature is lowered to room temperature, and the reaction liquid is transferred to a 500 L reaction vessel.60 L of methanol was added with stirring.(4) Add hydrochloric acid dropwise under stirring to adjust pH ≈0.5, about 18.44L concentrated hydrochloric acid, dark green solid precipitated.(5) After the completion of the dropwise addition, stirring at room temperature for 2 h; cooling to 0 to 5 ° C, stirring for 1 h;(6) Centrifugation, the filter cake is washed with 24 L of methanol cooled to 0-5 ° C.Drying at 50-55 ° C for 20 to 24 hours, to obtain crude product Im-2 19.35kg,Yellow powder solid, yield 76.3percent.
Reference： [1] Patent: CN108276402, 2018, A, . Location in patent: Paragraph 0075; 0083; 0084; 0085; 0086; 0087; 0088; 0089
  • 4
  • [ 139693-52-0 ]
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
45 g
Stage #1: With triethylamine In ethanol at 70℃; for 4 h;
Stage #2: With hydrogenchloride In water at 30℃; for 1 h; Heating		 The main ring chelate compound 50g, anhydrous ethanol 200g, (3,3)-2,8-diazabicyclo[4,3,0]nonane 15.7g and triethylamine 12.0g were added to the reaction flask. Temperature 70 °C reaction 4. Oh; the end of the reaction, temperature control 30 ° C to the solution was added dropwise 12mol / L of hydrochloric acid, stirring while stirring, adjust the pH to 1, stirring for 1h, temperature control to 10 °C, Crystal growth 2h; After crystal growth, filtration, washing with 95 percent ethanol twice, each time 50g; Wet powder 60 °C vacuum drying to 2.8percent moisture, to obtain moxifloxacin hydrochloride dry powder 45.0g, a single impurity 0.1percent, The total impurity is 0.2percent; after refining with ethanol and water, the content is 99percent, which meets the quality standards of the European Pharmacopoeia EP-7.0 and the total impurity is less than 0.1percent
Reference： [1] Patent: WO2010/52726, 2010, A1, . Location in patent: Page/Page column 5; 6
[2] Patent: CN103172629, 2016, B, . Location in patent: Paragraph 0037
[3] Patent: CN104230925, 2018, B, . Location in patent: Paragraph 0063; 0064; 0069; 0071; 0073; 0075; 0077; 0079
  • 5
  • [ 112811-72-0 ]
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
3.3 g
Stage #1: With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20 - 85℃; for 36 h; Inert atmosphere
Stage #2: With hydrogenchloride In water at 15℃; for 1 h; Inert atmosphere		 Under nitrogen protection, 1-cyclopropyl-6, 7-difluoro-1, 4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid 10.0 g (0·0339 mοl) and (S,S) -2,8-diazabicyclo[4,3,0] nonane 5 .13g(0.0406mol)were added to 70 mL acetonitrile, it was stirred at 20 ° C~30 ° C and 1,8-diazabicyclo[5·4·0]undec-7-ene 7.74 g (0.0508 mol) was added, it was stirred at 75 ° C~85 ° C for 36 h. Concentrated in vacuo (temperature 45 ° C ~ 65 ° C, pressure -0 · 08MPa ~ -0.1MPa) to remove most of the solvent, it was then dissolved in chloroform, the mass concentration is 2percent aqueous acetic acid solution (the mass concentration refers to the mass of acetic acid as a percentage of the total mass of the aqueous acetic acid solution), the mass concentration was 10percent saline (the mass concentration refers to the mass of sodium chloride as a percentage of the total mass of brine were sequentially added, respectively, then the mixture was stirred, allowed to stand, and the aqueous layer was separated. The organic layer was concentrated in vacuo (temperature 35 ° C ~ 55 ° C, pressure -0.08MPa ~ -0.1MPa) to remove most of the solvent, ethyl acetate was added, and the mixture was cooled to 10 ° C to 20 ° C and stirred for 2 hours to 3 hours. Centrifugation, rinsed three times with ethyl acetate, dried in vacuo (vacuum degree -0.01MPa~-0.1MPa, temperature 45~55°C) dried for 14 to 18 hours, to obtain 4.01g of moxifloxacin , yield 29.5percent.HPLC purity 93.54percent. Under nitrogen protection, add 4.0 g of moxifloxacin to 2.5 mL of water and 10 mL of methanol.Stir at 170 ° C for 1 hour, filter, and cool to 35 ° C.The pH was adjusted to 1.4 to 1.8 by the addition of 6N hydrochloric acid. Cool to 15 ° C and stir for 1 hour.It was filtered, washed with water, and stirred at 15 ° C for 1 hour in a solution of water 5 mL and concentrated hydrochloric acid.Filtered, washed with water, vacuum dried (vacuum degree - 0.01 MPa ~ -0.1 MPa, temperature 45 ~ 55 ° C) for 16 hours, to obtain 3.3 g of moxifloxacin hydrochloride,Yield 75.6percent (total yield 22.3percent, based on 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ). The HPLC purity was 99.23percent, and the maximum single impurity was 0.47percent.
Reference： [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2014, vol. 121, p. 254 - 258
[2] Patent: CN109096276, 2018, A, . Location in patent: Paragraph 0090-0093
  • 6
  • [ 496919-99-4 ]
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: at 10 - 100℃; for 3 h;
Stage #2: With hydrogenchloride In methanol; butan-1-ol at 25 - 30℃; for 2 h; 		1 -cyclopropyl-6, 7-difluoro-8-methoxy-4-oxo-l, 4-dihydro-3-quinoline carboxylic acid- O3,O4 bis(propyloxy-O)borate (100.Og) was suspended in n-butanol (500.0 ml) to which (S,S)-2,8-diazabicyclo (4,3,0) nonane (29.0 g) diluted with 100.0 ml n-butanol was added slowly at 10-15°C. The contents were heated to 100°C and maintained for 3 hours. After the completion of reaction it was cooled to 25-3O0C. 200.0 ml methanol was added and pH was adjusted 1.0-2.0 using methanolic hydrochloric acid. The contents were stirred at 25-3O0C for 2 hours. After completion of reaction the reaction mass was distilled to residue. Purified water 500 ml was added and pH was adjusted to 7.5-9.0 using liquor ammonia. The reaction mass was then extracted with dichloromethane. The organic layer was dried using sodium <n="15"/>sulphate and concentrated to residue. The residue was stripped with 100 ml methanol. 300 ml methanol was charged and pH was adjusted to 1.0-2.0 using methanolic hydrochloric acid, the contents were further cooled to 0-50C and maintained for 1 hour. The solid was filtered and washed with chilled methanol (50.0 ml) and dried under vacuum at 85-9O0C to yield 75.0 g (75percent) of moxifloxacin hydrochloride.
Reference： [1] Patent: WO2008/59223, 2008, A2, . Location in patent: Page/Page column 13-14
  • 7
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
Reference： [1] Patent: WO2006/134491, 2006, A2, . Location in patent: Page/Page column 16-17
  • 8
  • [ 151213-40-0 ]
  • [ 186826-86-8 ]
Reference： [1] Patent: EP2551268, 2013, A1,
[2] Patent: US2013/59880, 2013, A1,
[3] Patent: CN105566322, 2016, A,
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