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Chemical Structure| 23432-39-5 Chemical Structure| 23432-39-5

Structure of 23432-39-5

Chemical Structure| 23432-39-5

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CAS No.: 23432-39-5

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Product Details of [ 23432-39-5 ]

CAS No. :23432-39-5
Formula : C10H9NO2
M.W : 175.18
SMILES Code : OC1=CC=NC2=CC=C(OC)C=C12
MDL No. :MFCD00014662
InChI Key :RVTLXJLNIDCHKT-UHFFFAOYSA-N
Pubchem ID :253309

Safety of [ 23432-39-5 ]

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

Computational Chemistry of [ 23432-39-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 10
Fraction Csp3 0.1
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 50.26
TPSA ?

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

42.35 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.81
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

0.55
Log Po/w (WLOGP)?

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

1.95
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.

0.88
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

1.94
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.43

Water Solubility

Log S (ESOL):?

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

-1.78
Solubility 2.94 mg/ml ; 0.0168 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.01
Solubility 17.1 mg/ml ; 0.0974 mol/l
Class?

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

Very 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

-3.25
Solubility 0.0985 mg/ml ; 0.000562 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

 Yes
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.

-6.98 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

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<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)

 1.39

Application In Synthesis of [ 23432-39-5 ]

* 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 [ 23432-39-5 ]

[ 23432-39-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 23432-39-5 ]
  • [ 42881-66-3 ]
YieldReaction ConditionsOperation in experiment
97% With phosphorus tribromide; In water; N,N-dimethyl-formamide; at 0℃; To a solution of 6-(methyloxy)-4-quinolinol (23.6 g, 135 mmol) in DNF (100 mL) was added PBr3 (16 mL, 169 mmol) in portions. The flask was filled with a bubbler. When bubbling ceased, the suspension was dumped into icy water with stirring. The resulting mixture was diluted with a large volume of water (-600 mL). The percipitate was filtered, washed with water and dried under vaccume line to afford the title compound as an off-white solid (31.4 g, 97%): LC/MS (ES) m/e 239 (M+H)+
95% With phosphorus tribromide; sodium hydroxide; In water; N,N-dimethyl-formamide; at 75℃; A three-necked round bottom flask vented to a 1M NaOH (aq) gas trap was charged with 4-hydroxy-6-methoxyquinoline (12.07 g, 68.90 mmol, 1.0 equiv) and anhydrous N,Ndimethylformamide(75 mL) and stirred magnetically. To the heterogeneous mixture was addedPBr3 (8.0 mL, 85 mmol, 1.2 equiv) drop/portionwise over several minutes by syringe. During theaddition, the internal temperature rose to 75 C, and gas was evolved. A copious precipitate formedtoward the end of the addition. The vent to the gas trap was removed 15 min after the completionof addition, and the reaction was stirred vigorously for an additional 1h 45 min, then quenched bypouring onto 150 g ice in 150 mL water. After brief stirring, Na2CO3 (20 g) was added in smallportions (bubbling), and the mixture was stirred for 15 min, whereupon the pH was approximately7. The taupe-colored product was isolated by vacuum filtration on a Buchner funnel, washingextensively with water. After drying for several days in a vacuum desiccator, the title compoundwas obtained in ca. 95% purity as a light tan, powdery solid (15.58 g, 65.44 mmol, 95%).
95% With phosphorus tribromide; sodium hydroxide; In N,N-dimethyl-formamide; at 75℃; for 1.75h; A threenecked round bottom flask vented to a 1MNaOH (aq) gas trap was charged with 14 (12.07 g, 68.9() rnmol, 10 equiv) and anhydious NN-dimethy1forrnainide (75 mL)and stirred magnetically. To the heterogeneous mixture was added PBr3 (8.0 mL, 85 mmol,1.2 equiv) drop/porlionwise over several minutes by syringe. Duiing the addition, the internal temperature rose to 75 C, and gas was evolved. A copious precipitate formed toward the end of the addition. The vent to the gas trap was 15 mm after the completion of addition, and the reaction was stirred vigorously for an additional lh 45 mm, then quenchedby pouring onto 150 g ice in 150 mL water. Aer brief stirring, Na2CO3 (20 g) was added in small portions (bubbling), and the mixture was stirred for 15 mm, whereupon the pH was approximately 7. The taupecoiored product was isolated by vacuum filtration on a Buchner finnel. washing extensively with water. After drying for several days in a vacuum desiccator, the title compound was obtained in ca. 95% purity as a light tan, powdery solid (1558 g, 6544 mmol, 95%). ‘H NMR (300 MHz, DMSOd6) ?: 857 (d, J= 4.7, 1H); 8.00(d, J= 9.2, 111); 7.89 (d. ,J= 4.7, 1H); 7.51 (dd, J= 2.8, ). 2, IH); 7.39 (d, J= 2.8, 1H); 3.96 (S. 3H). (See W02006/0002047, which is incorporated by reference herein in its entirety.)
87% With phosphorus tribromide; In N,N-dimethyl-formamide; at 20℃; for 2h; Preparation of 4-ethenyl-6-(methyloxy)quinoline; a) 4-bromo-6-methoxy quinoline; To a stirred solution of 4-hydroxy-6-methoxyquinoline (1.20 g, 70.5 mmole) in DMF (60 ml_) at RT was added PBr3 (8.0 mL, 84.6 mmole) dropwise. After 2h, the reaction contents were poured onto H2O (300 mL) and the product filtered and washed with H2O to give, after drying under high vacuum, the title compound (14.3 g, 87%) as a light yellow solid: LC-MS (ES) m/e 233 (M+H)+.

  • 2
  • [ 77156-78-6 ]
  • [ 23432-39-5 ]
  • 3
  • [ 23432-39-5 ]
  • [ 4363-94-4 ]
  • 4
  • [ 23432-39-5 ]
  • [ 109431-87-0 ]
  • tert-butyl (S)-3-((6-methoxyquinolin-4-yl)oxy)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 12.25h; tert-Butyl (R)-3-hydroxypyrrolidine-1-carboxylate (187 mg, 1.0 mmol) was dissolved in tetrahydrofuran (5.0 mL). To the resulting solution, 4-hydroxy-6-methoxyquinoline (175 mg, 1.0 mmol) and triphenylphosphine (393 mg, 1.5 mmol) were added. The mixture solution was cooled to 0 C. And then, DIAD (diisopropyl azodicarboxylate) (0.29 mL, 1.5 mmol) was slowly added dropwise for 15 minutes. The reaction mixture was stirred for 12 hours at room temperature. After the completion of the reaction, the reaction mixture was evaporated in vacuo and then purified with silica gel column chromatography (ethyl acetate/methanol= 10/1, v/v) to give a title compound (275 mg, 80%). MS (ESI) m/z= 345.2 (M + H)+
 

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