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Chemical Structure| 52671-64-4 Chemical Structure| 52671-64-4

Structure of 52671-64-4

Chemical Structure| 52671-64-4

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CAS No.: 52671-64-4

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Product Details of [ 52671-64-4 ]

CAS No. :52671-64-4
Formula : C6H7Cl2NO
M.W : 180.03
SMILES Code : Cl[H].NC1=C(Cl)C=C(O)C=C1
MDL No. :MFCD00143110
InChI Key :RFJVQGMBFQGZPV-UHFFFAOYSA-N
Pubchem ID :12598190

Safety of [ 52671-64-4 ]

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

Computational Chemistry of [ 52671-64-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 2.0
Molar Refractivity 44.84
TPSA ?

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

46.25 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.0
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

2.73
Log Po/w (WLOGP)?

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

2.44
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.

1.75
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

1.31
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.64

Water Solubility

Log S (ESOL):?

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

-3.12
Solubility 0.137 mg/ml ; 0.000758 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.

-3.36
Solubility 0.0794 mg/ml ; 0.000441 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

-2.06
Solubility 1.59 mg/ml ; 0.00881 mol/l
Class?

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

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

 No
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.

-5.46 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

 1.0
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

2.0 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<1.0
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)

 1.16

Application In Synthesis of [ 52671-64-4 ]

* 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.

  • Downstream synthetic route of [ 52671-64-4 ]

[ 52671-64-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 417721-36-9 ]
  • [ 52671-64-4 ]
  • [ 417722-93-1 ]
YieldReaction ConditionsOperation in experiment
94% With potassium hydroxide; In water; dimethyl sulfoxide; at 70℃; for 21h;Inert atmosphere; Example 4 4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide?monohydrate (0153) (0154) A mixture of 4-amino-3-chlorophenol hydrochloride (593.4 g), a 48.7 w/w % potassium hydroxide aqueous solution (730.6 g), <strong>[417721-36-9]4-chloro-7-methoxy-quinoline-6-carboxamide</strong> (600.0 g), and dimethylsulfoxide (5.4 L) was stirred under nitrogen atmosphere at 70 C. for 21 hours. After 3.0 g of seed crystals was introduced into the reaction solution, hydrous acetone ( acetone: 3 L, purified water: 6 L) was added at 55 C. and cooled to 8 C., and the precipitated deposit was filtered. The deposit was washed with hydrous acetone, and the solid obtained using a rotary evaporator was dried at 60 C. under reduced pressure to thereby obtain 4-(4-amino-3-chlorophenoxy)-7-methoxy-quinoline-6-carboxamide?monohydrate (862.7 g, yield: 94%).
94.44% Potassium hydroxide (41.50 g, 3.5 eq) was added to a three-neck reaction flask containing 500 ml of dimethyl sulfoxide containing 10% water.SM2 (57.00 g, 1.5 eq) was added in one portion at room temperature. After the addition is completed, the mixture is stirred at room temperature for about 3 minutes.50.00 g of the compound of formula 1 was added in one portion, the temperature was raised to 110 C, and the reaction was kept for 2 h.Acetone was added while hot: water = 1:10 (1.5 L), and the mixture was decanted to room temperature, and the filter cake was collected by filtration, and dried under vacuum at 45 C overnight.Collecting 68g of reddish brown solid formula 2 compound,The purity of the reaction solution was 97.81%.The crude product had a purity of 98.51% and a yield of 94.44%.
64.01% With potassium hydroxide; In 1-methyl-pyrrolidin-2-one; water; at 2 - 85℃; for 8h; 9.89 g of 4-amino-3-chlorophenol hydrochloride and 100 mL of 1-methylpyrrolidone were taken in a flask and cooled to 2-8oC. 8.3 g of potassium hydroxide dissolved in 10 mL of water was added to the above flask. 10.Og of <strong>[417721-36-9]4-chloro-7-methoxyquinoline-6-carboxamide</strong> was added to the above flask and the contents were heated to 80-85oC and maintained for 8 hours. 400 mL of 10% 1-propanol solution was added to the above flask and stirred. The contents were filtered and washed with 50 mL of 10% 1-propanol solution. The filtered compound was dried under reduced pressure at 56oC to obtain the title compound. The title compound was taken in a flask along with 88 mL of dimethylacetamide and heated to 60-65oC. The seed compound 4-(4-amino-3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide was added followed by addition of 88 mL of 1-propanol. The contents were cooled to 25-3OoC and maintained for 3-4 hours. The contents were filtered and washed with 20 mL of 1-propanol. The filtered compound was dried under reduced pressure 76oC to obtain 4-(4-amino-3 -chlorophenoxy)-7-methoxyquinoline-6-carboxamide.Yield: 64.0 1%; HPLC purity: 99.8%
101 g With potassium hydroxide; In water; dimethyl sulfoxide; at 25 - 80℃; for 8h; <strong>[417721-36-9]4-chloro-7-methoxyquinoline-6-carboxamide</strong> compound of formula-7 (100 g) was added the mixture of 4-amino-3-chloro-phenol hydrochloride (102.7 g), aqueous potassium hydroxide solution (71.13 g of potassium hydroxide in 75 ml of water) and dimethyl sulfoxide (900 ml) at 25-30C. Heated the reaction mixture to 75-80C and stirred for 8 hours at the same temperature. The reaction mixture was cooled to 50-55C, aqueous acetone was added to reaction mixture and stirred for 10 minutes. The reaction mixture was cooled to 0-5C and stirred for 1 hour at same temperature. Filter the precipitated solid, washed with aqueous acetone and dried. N-Methyl-2-pyrrolidone was added to the above obtained solid at 25-30C. Heated the mixture to 75-80C and stirred for 15 minutes at the same temperature. The mixture was cooled to 50-55C, ethyl acetate was added to the mixture and stirred for 5 minutes. Cool the mixture to 25-30C and stirred for 2 hours at same temperature. Filtered the precipitated solid and washed with ethyl acetate. The obtained solid was slurried in acetone, filtered and washed with acetone, dried to get the title compound. Yield: 101 g, Purity by HPLC: 99.96%, MR: 2l5-225C.

  • 2
  • [ 52671-64-4 ]
  • [ 796851-15-5 ]
  • 3
  • [ 417721-36-9 ]
  • [ 52671-64-4 ]
  • 4-((2-chloro-4-hydroxyphenyl)amino)-7-methoxyquinoline-6-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
13.5 g With potassium iodide; In ethanol; for 20h;Reflux; 4-Chloro-7-methoxyquinolin-6-amide (10g) and4-amino-3-chlorophenol hydrochloride (11.5 g),Potassium iodide (25 g) was added to the reaction flask, and ethanol (150 ml) was added thereto, and the mixture was stirred and heated to reflux.Stir the reaction for 20 hours,The reaction was monitored by TLC (developing solvent: dichloromethane: methanol = 10:1,4-((2-chloro-4-hydroxyphenyl)amino)-7-methoxyquinoline-6-carboxamide, Rf value 0.3),The reaction solution was cooled to room temperature, and water (450 ml) was added to stir and crystallize for 2 hours.filterThe target product was 13.5 g (mass yield 135percent),The HPLC purity was 98.7percent.
 

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