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Chemical Structure| 67085-11-4 Chemical Structure| 67085-11-4

Structure of 67085-11-4

Chemical Structure| 67085-11-4

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CAS No.: 67085-11-4

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Product Details of [ 67085-11-4 ]

CAS No. :67085-11-4
Formula : C13H15ClN2O
M.W : 250.72
SMILES Code : OC(CCC1=CC=C(Cl)C=C1)CN1C=CN=C1
MDL No. :MFCD09751154
Boiling Point : No data available
InChI Key :YAHZVMVZBIMHGM-UHFFFAOYSA-N
Pubchem ID :10955994

Safety of [ 67085-11-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 67085-11-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 11
Fraction Csp3 0.31
Num. rotatable bonds 5
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 68.57
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

38.05 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.2
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.27
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.53
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.86
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.71
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.31

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.97
Solubility 0.267 mg/ml ; 0.00106 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.71
Solubility 0.494 mg/ml ; 0.00197 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.24
Solubility 0.0146 mg/ml ; 0.0000581 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.22 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.26

Application In Synthesis of [ 67085-11-4 ]

* 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 [ 67085-11-4 ]
  • Downstream synthetic route of [ 67085-11-4 ]

[ 67085-11-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 288-32-4 ]
  • [ 59363-13-2 ]
  • [ 67085-11-4 ]
YieldReaction ConditionsOperation in experiment
99.31% With sodium hydride In N,N-dimethyl-formamide at 58 - 62℃; for 3 h; Cooling with ice (2)Take a concentration of 20percent sodium hydride in DMF, under icecooling,to 2ml / s Was added dropwise with stirring speedof 20percent of the concentration of imidazole in DMF, the reaction was stirred at 60 ° C 60min, after cooling in an ice salt bathmethod, was slowly added to the intermediate product 1, the sodium hydride Of DMF, imidazole in DMF and the weight ratioof the intermediate product as a 7: 7: 5 stirred at 60 ° C in 120min reaction mix, after cooling in an ice salt bath method, areaction solution adding to said reaction mixture 25percent by weight of nhexanewas accounted for the reaction, at a speed of 3rev / sec After stirring for 15min, plus The reaction solution into account the 350percent by weight of the ice, with 3 rev / sec stirreduntil evolution ceased Shen After the precipitate was filtered, the filter cake with accounting for 1/3 times the weight of thefilter cake was washed with water once, in order to speed 2830r / min Conditions centrifugal drying 60min, with the centrifugalaccounted for 2.5 times the weight of the resulting product was dried and 0.05 Times with ethyl acetate and activated carbon,was allowed to stand at 5° C was recrystallized from 13 hours, 50 ° C and By recrystallization of the obtained product wasdried to obtain intermediate 2 detected by HPLC. Intermediate 2 71.5percent yield, wherein the desired product 1(2hydroxy4(4chlorophenyl)butanoic Yl) 1Hydrogen imidazolecontent was 99.31 percent
99.31%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 30℃; for 1 h; Cooling with ice
Stage #2: at 60℃; for 2 h; Cooling with ice		 (1) take 7kg concentration of 20percent sodium hydride DMF solution,Under an ice bath condition, 7kg of imidazole DMF solution with a concentration of 20percent was added dropwise with stirring at a speed of 2ml / s and the reaction was stirred at 60 ° C for 60min; after cooling with an ice-salt bath method, 5kg of 1-chloro-4 - (4-chlorophenyl) -2-butanol stirred at 60 ° C for 120min, cooled with ice salt bath to obtain the reaction solution;(2) Take the reaction solution obtained in the step (1), add n-hexane accounting for 25percent of the weight of the reaction solution, stir for 15 min at a speed of 3 rev / sec, add ice water of 350percent Stirring at a speed of 3 revolutions / second to stop the precipitation precipitation, filtering, washing the filter cake with 1/3 times of the weight of the filter cake for 1 time, centrifuging at the speed of 2825r / min for 60 minutes, The obtained product was 2.5 times in weight and 0.05 times in ethyl acetate and activated carbon, and was allowed to stand at -5 ° C for 13 hours for recrystallization. The product obtained after recrystallization was dried at 50 ° C. After testing, the yield of the product of this example was 71.4percent.Using HPLC and standards on the target product and impuritiesThe amount of testing. After testing,The target product1- (2-hydroxy-4- (4-chlorophenyl) butyl) -1-hydro-imidazoleContent of 99.31percent1- (1-Chloro-4- (4-chlorophenyl) butan-2-yl) -1H-imidazoleContent of 0.57percent4- (4- (1-Hydroxyimidazol-1-yl) phenyl) -1-chloro-2-butanolThe content is 0.08percent.
99.31%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 60℃; for 1 h;
Stage #2: at 60℃; for 2 h; 		Take 7kg of 20percent sodium hydride in DMF and add dropwise at 2ml/s in ice bath.7kg concentration of 20percent imidazole in DMF, stirred at 60 ° C reaction 60min;After cooling with an ice salt bath, 5 kg of 1-chloro-4-(4-chlorophenyl)-2-butanol was slowly added, and the reaction was stirred at 60° C. for 120 min. After cooling with an ice salt bath, the reaction liquid was obtained; The reaction solution was added with 25percent by weight of n-hexane, stirred at a rate of 3 revolutions per second for 15 minutes, and then added with ice water of 350percent by weight of the reaction solution and stirred at a rate of 3 revolutions per second to stop. Precipitation precipitation, filtration, filter cake weight 1/3 of the water filter cake washed once, at a speed of 2825r/min centrifugal drying 60min, with the weight of the product obtained by the centrifugal drying 2.5 times and 0.05 times the weight of acetic acid The ethyl ester and the activated carbon were recrystallized at -5°C for 13 hours, and the recrystallized product was dried at 50°C to give 1-(2-hydroxy-4-(4-chlorophenyl)butyl). -1 hydrogen-imidazole, purity 99.31percent.
88.2% With sodium hydride In N,N-dimethyl-formamide at 20 - 60℃; for 4.5 h; (2) Synthesis of 1- (4- (4-chlorophenyl) -2-hydroxybutyl) imidazole. The reaction flask was charged with imidazole and dry DMF. The mass ratio of imidazole to DMF was 24: Adding 3-4 portions of sodium hydride in the next portion, stirring at room temperature till no gas was generated, raising the temperature to 60 ° C, mixing 1-chloro-4- (4-chlorophenyl) -2-butanol with DMF to obtain a mixed solution 3, The mass ratio of 1-chloro-4- (4-chlorophenyl) -2-butanol and DMF in the mixed solution 3 of imidazole and sodium hydride was 24: 7.9: 80: 94.8. The mixed solution was added dropwise to the reaction flask , The dropwise addition was completed for 3.5 hours, the reaction temperature was maintained at 60 ° C, the reaction was continued for 1 hour after the dropwise addition was completed, and then cold water was slowly added until all the solids were precipitated and filtered to obtain 1- (4- (4-chlorobenzene Yl) -2-hydroxy-butyl) imidazole;
85% With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In water; toluene at 0 - 95℃; for 3 h; Example 1. Preparation of (1-f4- (4-chlorophenvl)-2-hydroxy-n-butvll-imidazole) (IV); To a solution of 56.7 g (0.26 mol) of 1-chloro-4-chlorophenyl-2-butanol (J. of Medicinal Chemistry, 1978. Vol. 21. No. 8. p. 842) in 200 ml of toluene 36.2 g (0.9 mol) of sodium hydroxide dissolved in 100 ml of water, 6.4 g (0.028 mol) of benzyltriethyammonium chloride and 35.2 g (0.51 mol) of imidazole (III) are added. The reaction mixture is heated at 93-95 °C for one hour then the temperature is returned to about 60 °C, the phases are separated and to the organic layer water (100 ml) is added. The mixture is first stirred at 22-25 °C for 1 hour then at 0-5 °C for two hours. The crystals are separated by filtration, washed with water (2 x 35 ml) of 0-5 °C to yield 74 g of wet (1- [4- (4-chlorophenyl)-2-hydroxy-n-butyl]-imidazole) which is dried at maximum 50 °C in vacuo to give 61.6 g (95 percent) of the product. Recrystallization from ethyl acetate gives 52.4 g (85 percent) of dry product melting at 104-106 °C.
71.4%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 60℃; for 1 h; Cooling with ice
Stage #2: at 60℃; for 2 h; Cooling with ice		 (1) Take 7kg of 20percent sodium hydride in DMF. Under ice bath conditions, At a rate of 2 ml/s, 7 kg of a 20percent imidazole DMF solution was added dropwise while stirring. Stir the reaction at 60 ° C 60min; After cooling with ice salt bath, 5 kg of 1-chloro-4-(4-chlorophenyl)-2-butanol is added slowly, Stirring reaction at 60 ° C 120min, after cooling with ice salt bath, the reaction solution; (2) Take the reaction solution obtained in step (1), Add 25percent by weight of the reaction solution of n-hexane, After 15 min stirring at 3 rpm, Then add ice water, which accounts for 350percent of the weight of the reaction solution, Stir at a speed of 3 revs/second to stop precipitation after filtration. Wash the cake once with 1/3 of the weight of the cake, Drying at a speed of 2825r/min for 60min. With ethyl acetate and activated carbon that weighed 2.5 times and 0.05 times the weight of the centrifugally dried product, respectively. After recrystallization at -5°C for 13 hours, the recrystallized product was dried at 50°C to obtain it. Upon detection, the yield of the product of this example was 71.4percent. The target product and impurity levels were determined using HPLC and standards. After testing, The target product, 1-(2-hydroxy-4-(4-chlorophenyl)butyl)-1H-imidazole, has a content of 99.31percent. The content of 1-(1-chloro-4-(4-chlorophenyl)butan-2-yl)-1-hydro-imidazole is 0.57percent. The content of 4-(4-(1H-hydrogen-imidazol-1-yl)phenyl)-1-chloro-2-butanol was 0.08percent.

References: [1] Patent: CN105218455, 2016, A, . Location in patent: Paragraph 0055.
[2] Patent: CN105175341, 2017, B, . Location in patent: Paragraph 0048-0052.
[3] Patent: CN105175338, 2018, B, . Location in patent: Paragraph 0069-0071.
[4] Patent: CN107501190, 2017, A, . Location in patent: Paragraph 0033; 0036; 0043; 0046.
[5] Patent: WO2005/70897, 2005, A1, . Location in patent: Page/Page column 7.
[6] Patent: CN105198817, 2018, B, . Location in patent: Paragraph 0048-0052; 0055; 0059; 0061-0063; 0065.
[7] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 9, p. 3225 - 3234.
[8] Patent: CN105198816, 2018, B, . Location in patent: Paragraph 0100-0103.
[9] Patent: CN105198814, 2018, B, . Location in patent: Paragraph 0071-0073.
[10] Patent: CN105198818, 2018, B, . Location in patent: Paragraph 0107; 0108; 0109.
  • 2
  • [ 104-83-6 ]
  • [ 67085-11-4 ]
References: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 9, p. 3225 - 3234.
[2] Patent: CN105218455, 2016, A, .
[3] Patent: CN107501190, 2017, A, .
 

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