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Chemical Structure| 4295-06-1 Chemical Structure| 4295-06-1

Structure of 4295-06-1

Chemical Structure| 4295-06-1

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CAS No.: 4295-06-1

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Product Details of [ 4295-06-1 ]

CAS No. :4295-06-1
Formula : C10H8ClN
M.W : 177.63
SMILES Code : CC1=NC2=C(C=CC=C2)C(Cl)=C1
MDL No. :MFCD00006757
InChI Key :HQAIROMRVBVWSK-UHFFFAOYSA-N
Pubchem ID :77973

Safety of [ 4295-06-1 ]

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

Computational Chemistry of [ 4295-06-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 10
Fraction Csp3 0.1
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 51.72
TPSA ?

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

12.89 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.32
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

3.47
Log Po/w (WLOGP)?

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

3.2
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.

2.71
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

3.56
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.05

Water Solubility

Log S (ESOL):?

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

-3.74
Solubility 0.032 mg/ml ; 0.00018 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.

-3.42
Solubility 0.0671 mg/ml ; 0.000378 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

-4.7
Solubility 0.00354 mg/ml ; 0.0000199 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

 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.

-4.92 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

 2.0
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)

 1.27

Application In Synthesis of [ 4295-06-1 ]

* 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 [ 4295-06-1 ]

[ 4295-06-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 40318-15-8 ]
  • [ 4295-06-1 ]
  • 4-methyl-1-(2-methyl-quinolin-4-yl)-1H-pyrrole-3-carboxylic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 80℃; for 60h; 1 [MMOL.] (139 mg) [OF 4-METHYLPYRROLE-3-CARBOXYLIC] acid methyl ester, [1. 1 MMOL] (195 mg) 4-chloro-2-methyl-quinoline and 1.2 mmol (390 mg) of Cs2C03 are suspended in 3 ml of dry [DMF.] The mixture is stirred for 60h at [80 C] under Argon, allowed to cool to room temperature, and diluted with water (20 [ML).] Part of the product precipitates and is filtered off. The filtrate is extracted twice with ethyl acetate (20 ml portions). The combined extracts are dried over anhydrous Na2S04 and evaporated. The residue is combined with the precipitate and purified by prep. HPLC to yield 4-methyl-1- (2- [METHYL-QUINOLIN-4-YL)-1] H-pyrrole-3-carboxylic acid methyl ester (MS molpeak 281 [(M+H, ELECTROSPRAY IONISATION) ) AS AN OFF-WHITE FOAM AFTER FREEZE-DRYING.]
  • 2
  • [ 4295-06-1 ]
  • [ 90176-80-0 ]
  • C18H10ClF4N [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With toluene-4-sulfonamide; In toluene; at 120℃; for 12h; General procedure: In a dried two-neck round-bottom flask, 4-chloro-2-methylquinoline (6a, 0.99 g, 4.2 mmol), PhCHO (668 mg,6.3 mmol) and p-toluene sulphonamide (2.06 g, 6.3 mmol)(Scheme 1) were taken. Dry toluene (21 mL) was added andthe magnetically stirred slurry was refluxed for 12 h. Reactionprogress was monitored by TLC. After completion, thereaction mixture was poured into water (25 mL) and thenextracted with ethyl acetate (25 mL). The organic layer waswashed with water (25 mL) twice, followed by brine (25 mL).The organic layer was dried over anhydrous sodium sulfateand concentrated in vacuo. The crude was purified via columnchromatography (5% ethyl acetate in hexane) to yieldcompound 7 as a yellow crystalline solid (1.04 g).
  • 3
  • [ 4295-06-1 ]
  • [ 157837-31-5 ]
  • 2-methyl-N-[3-(oxazol-5-yl)phenyl]quinolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
91.15% With indium(III) chloride; In acetonitrile; at 110 - 170℃;Microwave irradiation; General procedure: To a solution of 3-aminobiphenyl derivatives with appropriate substituted group of 4-chloroquinoline in 10-15mL acetonitrile, and added indium (III) chloride as the catalyst in the Glass vial, followed by placing in the microwave reactor. Microwave wattage was between 300 and 900W, heating at 110C to 170C for 30min to 3h. After the completion of reaction, the mixture was concentrated under vacuum and then subjected to purify by flash chromatography with different proportion of dichloromethane/methanol. The solid was recrystallized in acetonitrile and filtered to obtained the desired compound.
91.15% With indium(III) chloride; In acetonitrile; at 110 - 170℃;Microwave irradiation; General procedure: To a solution of 3-aminobiphenyl derivatives with appropriate substituted group of 4-chloroquinoline in 10-15mL acetonitrile, and added indium (III) chloride as the catalyst in the Glass vial, followed by placing in the microwave reactor. Microwave wattage was between 300 and 900W, heating at 110C to 170C for 30min to 3h. After the completion of reaction, the mixture was concentrated under vacuum and then subjected to purify by flash chromatography with different proportion of dichloromethane/methanol. The solid was recrystallized in acetonitrile and filtered to obtained the desired compound.
 

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