147619-40-7|5-Chloro-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile| Ambeed

CAS No. :	147619-40-7
Formula :	C₇H₅ClN₂O₂
M.W :	184.58
SMILES Code :	N#CC1=C(OC)C(Cl)=CNC1=O
MDL No. :	MFCD07368155
InChI Key :	NSFMNXCAJNVYKF-UHFFFAOYSA-N
Pubchem ID :	10965211

Safety of [ 147619-40-7 ]

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

Calculated chemistry of [ 147619-40-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	43.28
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	65.88 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.39
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.17
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.91
Log P_o/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.	-0.01
Log P_o/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	2.1
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.91

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.4
Solubility	7.42 mg/ml ; 0.0402 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.	-1.11
Solubility	14.3 mg/ml ; 0.0774 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	-2.76
Solubility	0.319 mg/ml ; 0.00173 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	No
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.	-7.31 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)	1.98

Application In Synthesis [ 147619-40-7 ]

* 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 [ 147619-40-7 ]

[ 147619-40-7 ] Synthesis Path-Downstream 1~6

1
[ 21642-98-8 ]
[ 147619-40-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With sulfuryl dichloride; acetic acid; at 10 - 54℃; for 4.5h;	3-cyano-4-methoxy-2-H-pyridone (6.0 g, 0.04 mol)45ml glacial acetic acid into 250 ml three-necked flask,Cooling to below 15 ,Then 6.18 g (0.045 mol) g of sulfonyl chloride was added dropwise,Solution temperature control between 10 ~ 15 ,The rate of dropping can be controlled according to the temperature change.After dripping,Stirring for half an hour,Heating up to 52 ± 2 ,Insulation 50-54 reaction 4h,TLC (TLC developing agent: ethyl acetate: methanol = 9: 1) monitoring the reaction of raw materials is completed,The reaction solution was cooled to 20 ± 2 ° C,Stir for 2 hours,filter,The filter cake was washed with 58 ml of water,The wet product was dried at 80 ° C under normal pressure for 12 hours to dry,To give 7.01 g of 3-cyano-4-methoxy-5-chloro 2- (1H) pyridone as a white powder,Yield 95.0percentTheoretical yield 7.38g.
92.7%	With thionyl chloride; at 0 - 5℃; for 6.0h;Reflux;	At a temperature of 0 ° C to 5 ° C,Sulfuryl chloride was slowly added dropwise to 3-cyano-4-methoxy-2 (1 H) pyridone, the temperature was not more than 5 ° C, the rate of thionyl chloride dropping was 1.5 ml / min, Raise the temperature to produce reflux,The reaction was carried out for 6 hours, and the thionyl chloride was evaporated to dryness under reduced pressure,Add 1 ml of n-hexane solid beating 1 hour, filter, dry, that is, too. Yield 92.7percent

References: [1]Patent: CN106316934,2017,A .Location in patent: Paragraph 0022; 0023; 0025; 0027; 0028.
[2]Patent: CN103664772,2016,B .Location in patent: Paragraph 0013-0017.
[3]Heterocycles,1993,vol. 36,p. 145 - 148.

2
[ 147619-40-7 ]
[ 103766-25-2 ]

Yield	Reaction Conditions	Operation in experiment
83.2%	With hydrogen bromide;Reflux;	Add in 250ml three-necked flask5-chloro-4-methoxy-3-cyano-2- (1H) pyridone,48percent hydrobromic acid 150 ml,Heating reflux reaction for about 20-24 hours,Stop the reaction, this time the system is dark red solution.The reaction solution was concentrated at 90-95 ° C under reduced pressure to dryness,Add 200ml purified water beating,After stirring for 1 hour, the filtrate was filtered.Filter cake in 55-60 blast drying,Brown solid,That gimeracil,Weight 6.57 g, yield 83.2percentPurity of 99.91percent (see Figure 1),

References: [1]Heterocycles,1993,vol. 36,p. 145 - 148.
[2]Patent: CN104592102,2017,B .Location in patent: Paragraph 0025; 0041; 0042; 0043; 0044; 0045.

3
1,1-dicyano-2-methoxy-4-(N,N-dimethylamino)-1,3-butadiene [ No CAS ]
[ 147619-40-7 ]

References: [1]Heterocycles,1993,vol. 36,p. 145 - 148.

4
[ 147619-40-7 ]
C₆H₃ClN₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50.4%		Add in 100ml three-necked flask5-chloro-4-methoxy-3-cyano-2- (1H) pyridone,48percent hydrobromic acid 40 ml,Heated to 70-80 ° C dissolved,Reaction for about 1-2 hours,Generate a lot of solid,TLC monitors the reaction to the end.The reaction system was filtered,Wash the filter cake with a small amount of purified water.The filter cake was dissolved with 100 ml of a 3percent aqueous solution of potassium carbonate,And then pre-mixed with 4N hydrochloric acid to adjust the pH to 3-4,Precipitation of a large number of solid,After stirring for 0.5 hours,The filter cake was beaten with 5 ml of methanol and 50 ml of dichloromethane,After stirring for 0.5 hours,Filter cake in 55-60 blast drying,Get class white solid,That is, structural analogues E,Weight 4.3g, yield 50.4percent.

References: [1]Patent: CN104592102,2017,B .Location in patent: Paragraph 0028; 0055; 0056; 0057.

5
[ 147619-40-7 ]
C₆H₆ClNO₂ [ No CAS ]

References: [1]Patent: CN104592102,2017,B .

6
[ 147619-40-7 ]
[ 77-78-1 ]
5-chloro-4-methoxy-3-cyano-1-methyl-2-(1H)-pyridone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68.8%	With potassium carbonate; In N,N-dimethyl-formamide; at 5 - 40℃;	Add in 250 ml three-necked flask5-Chloro-4-methoxy-3-cyano -2- (1H) pyridone 5.54 g,Potassium carbonate 6.22 g,DMF 120 ml,Stir evenly.Slowly add DMFdilutedDimethyl sulfate solution,Control the internal temperature at 5-15 ,After the dropwise addition, the reaction was raised to 35-40 ° C for 4-6 hours,TLC to monitor the reaction to the end,Add 30ml of concentrated ammonia to quench the reaction.The reaction solution was added to 1 L of purified water,Precipitation of a large number of solid,Stir for 0.5 hours, suction filter.The filter cake was beaten twice with 200 ml of 5percent potassium carbonate solution,Filtration, TLC showed a single spot.The filter cake was dried at 55-60 ° C for 6 hours,A white solid,I.e., 5-chloro-4-methoxy-3-cyano-1-methyl -2- (1H) -pyridone, weight 4.1g,Yield 68.8percent.

References: [1]Patent: CN104592102,2017,B .Location in patent: Paragraph 0022; 0046; 0047; 0048.

Historical Records

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H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 147619-40-7 ] Synthesis Path-Downstream 1~6

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[ 147619-40-7 ]

Chlorides

Ethers

Amides

Nitriles

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[ 147619-40-7 ]

Pyridines

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Alternative Products

Product Details of [ 147619-40-7 ]

Safety of [ 147619-40-7 ]

Calculated chemistry of [ 147619-40-7 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis [ 147619-40-7 ]

[ 147619-40-7 ] Synthesis Path-Downstream 1~6

Related Products

Historical Records

Categories

Related Functional Groups of [ 147619-40-7 ]

Chlorides

Ethers

Amides

Nitriles

Related Parent Nucleus of [ 147619-40-7 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 147619-40-7 ]

Related Parent Nucleus of
[ 147619-40-7 ]