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Chemical Structure| 347146-14-9 Chemical Structure| 347146-14-9
Chemical Structure| 347146-14-9

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CAS No.: 347146-14-9

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Product Details of [ 347146-14-9 ]

CAS No. :347146-14-9
Formula : C12H10BrNO2
M.W : 280.12
SMILES Code : O=C(C1=CC2=CC=CC(Br)=C2N=C1)OCC
MDL No. :MFCD19703864
InChI Key :GTEFIYMEQZHVDD-UHFFFAOYSA-N
Pubchem ID :22674138

Safety of [ 347146-14-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 347146-14-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 10
Fraction Csp3 0.17
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 65.53
TPSA ?

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

39.19 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.69
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

3.1
Log Po/w (WLOGP)?

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

3.17
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.

2.59
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

3.32
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.97

Water Solubility

Log S (ESOL):?

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

-3.79
Solubility 0.045 mg/ml ; 0.000161 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.

-3.59
Solubility 0.0718 mg/ml ; 0.000256 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

-5.03
Solubility 0.00261 mg/ml ; 0.00000931 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

 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

 Yes
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

 Yes
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.

-5.81 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)

 1.72

Application In Synthesis of [ 347146-14-9 ]

* 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 [ 347146-14-9 ]

[ 347146-14-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35975-57-6 ]
  • [ 347146-14-9 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; trichlorophosphate; In 1,4-dioxane; ethyl acetate; Preparation Example 4 3-Carbethoxy-8-bromoquinoline A mixture of 2.5 g (8.4 mmol) of <strong>[35975-57-6]3-carbethoxy-4-hydroxy-8-bromoquinoline</strong> and 10 ml of phosphorus oxychloride was heated under reflux for 1 hour. After the completion of the reaction, phosphorus oxychloride was removed and the residue was purified by NH silica gel, to give 2.6 g of a chlorinated derivative. Next, 500 mg (1.6 mmol) of the chlorinated derivative was dissolved in 20 ml of dioxane, and 1 g of powdered zinc and 3 ml of acetic acid were added thereto, followed by heating at 65 C. for 30 minutes. To the reaction mixture was added ethyl acetate, followed by filtering through Celite. The filtrate was washed with brine, dried over magnesium sulfate and concentrated. To the residue was added 1 ml of acetic acid, and the mixture was left stand for 12 hours. Then, acetic acid was removed, and the residue was subjected to silica gel column chromatography and eluted with an eluent (ethyl acetate-n-hexane=1-7), to give 180 mg of the title compound. 1H-NMR (CDCl3) delta (ppm): 1.47 (3H, t, J17.2 Hz), 4.50 (2H, q, J=7.2 Hz), 7.50 (1H, t, J=7.6 Hz), 7.93 (1H, dd, J=1.2 Hz, 7.6 Hz), 8.18 (1H, dd, J=1.2 Hz, 7.6 Hz), 8.85 (1H, d, J=2 Hz), 9.57 (1H, d, J=2 Hz).
  • 2
  • [ 35975-57-6 ]
  • [ 7440-66-6 ]
  • [ 347146-14-9 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; trichlorophosphate; In 1,4-dioxane; ethyl acetate; Production Example 4b 3-Carbethoxy-8-bromoquinoline A mixture of 2.5 g (8.4 mmol) of <strong>[35975-57-6]3-carbethoxy-4-hydroxy-8-bromoquinoline</strong> and 10 ml of phosphorous oxychloride was heated under reflux for one hour. After the reaction was completed, phosphorous oxychloride was removed and the residue was purified by NH silica gel, to give 2.6 g of a chloro-compound. Next, 500 mg (1.6 mmol) of the chloro-compound was dissolved in 20 ml of dioxane, 1 g of zinc powder and 3 ml of acetic acid were adaded thereto, followed by heating at 65C for 30 minutes. Ethyl acetate was added to the reaction solution, and the mixture was filtered through Celite. The filtrate was washed with brine, dried over magnesium sulfate and concentrated. To the residue was added 1 ml of acetic acid, and the mixture was allowed to stand for 12 hours and then acetic acid was removed. The residue was subjected to silica gel column chromatography, and eluted with the solvent (ethyl acetate/n-hexane=1/7), to give obtaining 180 mg of the title compound. 1H-NMR(CDCl3) delta (ppm): 1.47(3H,t,J=7.2Hz), 4.50(2H, q, J=7.2Hz),7.50(1H, t, J=7.6Hz), 7.93(1H, dd, J=1.2Hz, 7.6Hz), 8.18(1H, dd, J=1.2Hz, 7.6Hz), 8.85(1H, d, J=2Hz), 9.57 (1H, d, J=2Hz).
With acetic acid; trichlorophosphate; In 1,4-dioxane; ethyl acetate; PRODUCTION EXAMPLE 4b 3-Carbethoxy-8-bromoquinoline A mixture of 2.5 g (8.4 mmol) of <strong>[35975-57-6]3-carbethoxy-4-hydroxy-8-bromoquinoline</strong> and 10 ml of phosphorous oxychloride was heated under reflux for one hour. After the reaction was completed, phosphorous oxychloride was removed and the residue was purified by NH silica gel, to give 2.6 g of a chloro-compound. Next, 500 mg (1.6 mmol) of the chloro-compound was dissolved in 20 ml of dioxane, 1 g of zinc powder and 3 ml of acetic acid were adaded thereto, followed by heating at 65 C. for 30 minutes. Ethyl acetate was added to the reaction solution, and the mixture was filtered through Celite. The filtrate was washed with brine, dried over magnesium sulfate and concentrated. To the residue was added 1 ml of acetic acid, and the mixture was allowed to stand for 12 hours and then acetic acid was removed. The residue was subjected to silica gel column chromatography, and eluted with the solvent (ethyl acetate/n-hexane=1/7), to give obtaining 180 mg of the title compound. 1H-NMR(CDCl3) delta (ppm): 1.47(3H, t, J=7.2 Hz), 4.50(2H, q, J=7.2 Hz), 7.50(1H, t, J=7.6 Hz), 7.93(1H, dd, J=1.2 Hz, 7.6Hz), 8.18(1H, dd, J=1.2 Hz, 7.6 Hz), 8.85(1H, d, J=2 Hz), 9.57 (1H, d, J=2Hz).
 

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