26820-34-8|2-Chloro-6-methyl-5-nitronicotinonitrile| Ambeed

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Quality Control of [ 26820-34-8 ] Purity: 95% SDS Specification

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Product Details of [ 26820-34-8 ]

CAS No. :	26820-34-8
Formula :	C₇H₄ClN₃O₂
M.W :	197.58
SMILES Code :	N#CC1=C(Cl)N=C(C)C([N+]([O-])=O)=C1
MDL No. :	MFCD16877634
InChI Key :	FVZWFEILQHGLRN-UHFFFAOYSA-N
Pubchem ID :	13240382

Safety of [ 26820-34-8 ]

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

Computational Chemistry of [ 26820-34-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	4.0
Num. H-bond donors	0.0
Molar Refractivity	47.75
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	82.5 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.2
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	1.76
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.82
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.	-0.36
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	0.28
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.94

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.45
Solubility	0.702 mg/ml ; 0.00355 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.	-3.11
Solubility	0.153 mg/ml ; 0.000776 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	-2.5
Solubility	0.625 mg/ml ; 0.00316 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	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.	-6.26 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	3.0 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)	2.23

Application In Synthesis of [ 26820-34-8 ]

* 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 [ 26820-34-8 ]

[ 26820-34-8 ] Synthesis Path-Downstream 1~37

1
[ 26820-34-8 ]
[ 124-41-4 ]
2-methoxy-6-methyl-5-nitro-nicotinonitrile [ No CAS ]

References: [1]Journal of Organic Chemistry,1955,vol. 20,p. 1721,1727.

2
[ 26820-34-8 ]
[ 57183-29-6 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

3
[ 26820-34-8 ]
6-methyl-5-nitro-nicotinonitrile [ No CAS ]

References: [1]Journal of Organic Chemistry,1955,vol. 20,p. 1721,1727.

4
[ 26820-34-8 ]
[ 89795-73-3 ]

References: [1]Journal of the American Chemical Society,1952,vol. 74,p. 1915.

5
[ 85216-54-2 ]
[ 26820-34-8 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

6
[ 26820-34-8 ]
[ 62-53-3 ]
[ 90713-62-5 ]

References: [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 301 - 304.
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 372 - 375.

8
[ 7647-01-0 ]
[ 26820-34-8 ]
[ 89795-73-3 ]

References: [1]Journal of the American Chemical Society,1952,vol. 74,p. 1915.

9
[ 26820-34-8 ]
[ 4492-37-9 ]
[ 956631-79-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In toluene; at 110℃; for 3.0h;	Example N: Preparation of {5-[N-(cyclopentylmethyl)-N-ethylamino]-1 -methyl- 7H-pyrrolo[3,2- b]pyridin-6-yl}methanol <n="102"/>al,Step 1 :A mixture of <strong>[26820-34-8]2-chloro-6-methyl-5-nitronicotinonitrile</strong> (997 mg, 5.05 mmol), N- (cyclopentylmethy)-N-ethylamine (770 mg, 6.05 mmol), and K2CO3 (1.7 g, 12.3 mmol) in toluene (20 mL) is heated to 110 0C. After stirring for 3 hours, the reaction mixture is filtered to remove the resulting precipitate. The filtrate is diluted with EtOAc and washed with H2O and brine. The organic layer is dried over sodium sulfate and concentrated in vacuo. The residue is purified by silica-gel column chromatography to give 2-[N-(cyclopentylmethyl)-N- ethylamino]-6-methyl-5-nitronicotinonitrile as orange oil.1H-NMR (400MHz, CDCI3), delta (ppm): 1.30 (t, 3H), 1.22-1.33 (m, 2H), 1.55-1.64 (m, 2H), 1.65- 1.76 (m, 2H), 1.75-1.85 (m, 2H), 2.32 (ddt, 1 H), 2.78 (s, 3H), 3.77 (d, 2H), 3.88 (dd, 2H), 8.54 (s, 1 H).

References: [1]Patent: WO2007/128568,2007,A1 .Location in patent: Page/Page column 100-101.

10
[ 26820-34-8 ]
[ 90713-67-0 ]

References: [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 301 - 304.
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 372 - 375.

11
[ 26820-34-8 ]
[ 90713-70-5 ]

References: [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 301 - 304.
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 372 - 375.

12
[ 26820-34-8 ]
[ 90713-74-9 ]

References: [1]Chemistry of Heterocyclic Compounds,1984,vol. 20,p. 301 - 304.
Khimiya Geterotsiklicheskikh Soedinenii,1984,vol. 20,p. 372 - 375.

13
[ 4241-27-4 ]
[ 26820-34-8 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

14
[ 26820-34-8 ]
[ 734469-00-2 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

15
[ 26820-34-8 ]
[ 84703-17-3 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

16
[ 26820-34-8 ]
[ 847060-24-6 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

17
[ 26820-34-8 ]
[ 57183-31-0 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

18
[ 26820-34-8 ]
[ 3307-89-9 ]

References: [1]Journal of the American Chemical Society,1947,vol. 69,p. 2574,2577.

19
[ 1336-21-6 ]
[ 26820-34-8 ]
2-amino-3-cyano-5-nitro-6-methylpyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol;	The 3-amino-5-nitro-6-methyl-7-azabenz-2:1-isothiazole was itself obtained by heating <strong>[26820-34-8]2-chloro-3-cyano-5-nitro-6-methylpyridine</strong> with a mixture of methanol and a concentrated ammonium hydroxide solution, passing hydrogen sulphide through a solution of the resulting 2-amino-3-cyano-5-nitro-6-methylpyridine in a mixture of pyridine and triethylamine, isolating the 2-amino-3-thiocarbonamido-5-nitro-6-methylpyridine, and finally treating a solution of this compound in acetic acid with 100 volume hydrogen peroxide solution.

References: [1]Patent: US4081435,1978,A .

20
[ 288-32-4 ]
[ 26820-34-8 ]
[ 1049707-98-3 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane; at 20℃; for 70.0h;	Example P48: Preparation of 5-Amino-2-irnidazol-1-yl-6-methyl-nicotinonitrile:In a 5 ml Supelco vessel, 200 mg of <strong>[26820-34-8]2-chloro-6-methyl-5-nitro-nicotinonitrile</strong> (140 mg) is solubilized in dry dioxane (1.00 ml). After adding 138 mg of imidazole, the mixture was stirred for 70 hours at an ambient temperature. The, the suspension was filtered over a pad of silica gel, the filter cake washed with ethyl acetate and the combined organic phases concnetrated in vacuo to give 240 mg of organe-bronw solid.In a 50 ml single-necked round-bottomed flask, this solid (240 mg) is dissolved in methanol (1.00 ml). Under stirring and cooling with an ice/ water bath, 1.00 mol of an aqeous 27 % hydrochloric acid is added dropwise. After removing the cooling bath, tin powder is added (186 mg). The green-gray suspension is stirred under heating to reflux for 2.45 hours. Afterwards, the heating bath is removed and the mixture stirred at an ambient temperature overnight. Then, the volatiles are removed in vacuo and 20 ml of a 4 molar aqeous sodium hydroxide solution is added. The extraction is done with ethyl acetate (3x15ml).The organic layer is dried over sodium sulfate, filtered and the solvent is removed in vacuo to give 160 mg of an orange-brown solid. MS: ES+: 200 (M+H)+; ES-: 198 (M-H)+

References: [1]Patent: WO2008/101682,2008,A2 .Location in patent: Page/Page column 95.

21
[ 26820-34-8 ]
[ 6294-93-5 ]
[ 1049706-70-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 20℃; for 24.0h;	Example P37: Preparation of 2-(4-Chloro-3-trifluoromethyl-phenoxy)-6-methyl-5.nitro- nicotinonitrile:Error. Objects cannot be created from editing field codes.In a 50 ml single-necked round-bottomed flask, 990 mg 4-chloro-3-trifluoromethyl-phenol is dissolved in 5.00 ml of dry dioxane. Afterwards, 1.73 ml of Hnig's base is added under stirring, followed by 1.00 g of <strong>[26820-34-8]2-chloro-6-methyl-5-nitro-nicotinonitrile</strong> and stirring continued at an ambient temperature for 24 hours (dark violet suspension). Afterwards, the mixture is filtered through a pad of silica gel on a sintered glass filter disk, followed by washing with dichloromethane. The combined organic phases are concentrated in vacuo to give 2.32 g of a dark violet gum. After purification by chromatography [silica gel cartridge (50 g, 150 ml), eluent: hexanes/ ethyl acetate 4:1 (v:v)], 1.53 g of the title compound are obtained in the form of a orange solid (MP: 110-1 110C).1H NMR (400MHz, CDCI3): delta 2.77 (s, 3H), 7.34 (dd, 1 H), 7.60 (m, 2H), 8.72 (s, 1 H). LC: UV Detection: 220 nm; R1 = 2.08 min. <n="90"/>TLC: Plates: Merck DC-Plates, silica gel F254, saturated atmosphere in developing tank, UV detection, eluent: heptane/ ethyl acetate 2:1 (v:v); Rf of title compound = 0.54, Rf of starting material = 0.52.

References: [1]Patent: WO2008/101682,2008,A2 .Location in patent: Page/Page column 88-89.

22
[ 626-89-1 ]
[ 26820-34-8 ]
[ 1049706-71-9 ]

Yield	Reaction Conditions	Operation in experiment
	at 130℃; for 118.0h;Heating / reflux;	Example P38: Preparation of 6-Methyl-2-(4-methyl-pentyloxy)-5-nitro-nicotinonitrile:In a 12 ml Supelco vessel , to 0.95 ml of 4-methyl-pentan-1-ol is added 1.00 g of 2-chloro-6- methyl-5-nitro-nicotinonitrile. After closing the vessel with a septum, the mixture is stirred under heating to reflux (oil bath temperature of 130 0C). The progress of the rection is monitored by thin layer chromatography. After 46 hours, an additional 0.53 ml of 4-methyl- pentan-1-ol is added and stirring continued under the specified conditions. After a heating period of 118 hours in total, the mixture is allowed to come to an ambient temperature. Then, the volatiles are removed in vacuo at a temperature of 50 0C to give 1.08 g of a brown oil. After purification by chromatography [silica gel cartridge (50 g, 100 ml), eluent: hexanes/ ethyl acetate 95:5 (v:v)], 690 mg of the title compound are obtained in the form of a yellow oil.1H NMR (400MHz, CDCI3): delta 0.93 (d, 6H), 1.34 (m, 2H), 1.62 (m, 1 H), 1.85 (m, 2H), 2.87 (s, 3H), 4.52 (t, 2H), 8.59 (s, 1 H).TLC: Plates: Merck DC-Plates, silica gel F254, saturated atmosphere in developing tank, UV detection, eluent: heptane/ ethyl acetate 2:1 (v:v); Rf of title compound = 0.59, R( of starting material = 0.52.

References: [1]Patent: WO2008/101682,2008,A2 .Location in patent: Page/Page column 89.

23
[ 85216-56-4 ]
[ 85216-54-2 ]
[ 26820-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; for 23.5h;Heating / reflux;	In a 50 ml single-necked round-bottomed flask equipped with a condensor, the mixture described above is suspended in 3.80 ml of phosphorous oxide chloride. Under stirring this mixture is heated under reflux for 23.5 hours (dark brown solution).After cooling the mixture to ambient temperature, it is concentrated in vacuo at 500C. The resulting gum is treated with ice followed by an excess of saturated aqeous sodium bicarbonate solution. The extraction is carried out with AcOEt (3x20ml). The organic phase is dried over sodium sulfate, filtered and concentrated in vacuo to get 600 mg of a brown solid.Purification by flash chromatography over a silica gel cartridge (20 g, 60 ml) of a solid deposition with hexane/ethyl acetate 9:1 (v:v) gives 510 mg of the title compound as a light yellow solid (MP: 94-95C).1H NMR (400MHz, CDCI3): delta 2.95 (s, 3H), 8.60 (s, 1 H).TLC: Plates: Merck DC-Plates, silica gel F254, saturated atmosphere in developing tank, UV detection, eluent: heptane/ ethyl acetate 1 :4 (v:v); Rf of title compound = 0.68, R( of starting material = 0.

References: [1]Patent: WO2008/101682,2008,A2 .Location in patent: Page/Page column 87-88.

24
[ 4241-27-4 ]
[ 26820-34-8 ]

References: [1]Patent: WO2014/207508,2014,A1 .
[2]Patent: WO2008/101682,2008,A2 .

25
[ 85216-54-2 ]
[ 26820-34-8 ]

Yield	Reaction Conditions	Operation in experiment
87%	With trichlorophosphate; In 1,4-dioxane; at 80℃; for 1.0h;	General procedure: To a solution of 9a-9h (10 mmol) in 10 mL of 1,4-dioxane, POCl3(2.3 mL, 25 mmol) was added dropwise. The reaction mixture wasstirred at 80 C for 1 h. After cooled to room temperature, themixture was poured to 50 mL of ice water. 20 N NaOH aqueoussolutionwas added to adjust pH = 7. Solid was precipitated, filteredand purified by column chromatography (eluent: petroleum ether/ethyl acetate = 10:1) to provide the title compound. 1H NMR and13C NMR data of selected products are shown as follows.
80%	With phosphorus pentachloride; trichlorophosphate; at 100℃; for 20.0h;	Phosphorus oxychloride (64 mL, 689 mmol) was added to 6-dimethyl-5-nitro-2-oxo- l,2-dihydropyridine-3-carbonitrile (19.5 g, 107 mmol). To this mixture, phosphorus pentachloride (20.81 g, 100 mmol) was added and reaction mixture was heated to 100 C for 20 h. Reaction mixture was cooled and poured in ice-water mixture. The precipitate obtained was filtered washed with water and dried to obtain 2-chloro-6-methyl-5-nitronicotinonitrile. Yield: 80 %; *H NMR (300 MHz, DMSO-d6): delta 10.45 (s, 1H), 2.77 (s, 3H); MS (ES): m z 198.1 (M+l).

References: [1]European Journal of Medicinal Chemistry,2019,vol. 172,p. 131 - 142.
[2]Patent: WO2014/207508,2014,A1 .Location in patent: Page/Page column 56.

26
[ 26820-34-8 ]
5-amino-2-chloro-6-methyl-nicotinonitrile dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.08 g	With hydrogenchloride; tin(ll) chloride; In diethyl ether; water; at 20℃; for 18.0h;	A filtered solution of tin (II) chloride (25 g, 131.85 mmol) in conc. hydrochloric acid(25 ml) was added to a suspension of <strong>[26820-34-8]2-chloro-6-methyl-5-nitro-nicotinonitrile</strong> (1.5 g,7.6 mmol) in diethylether (7.5 ml). The reaction was stirred at room temperature for18 hours. The reaction was basified using sodium hydroxide (SN) and then extractedwith dichloromethane. The organic layer was dried and then evaporated to dryness togive the title compound, 5-amino-2-chloro-6-methyl-nicotinonitrile, as a yellow solid(1.08 g).

References: [1]Patent: WO2015/4481,2015,A1 .Location in patent: Page/Page column 91.

27
[ 26820-34-8 ]
5-aminomethyl-2-methylpyridin-3-ylamine hydrochloride [ No CAS ]

References: [1]Patent: WO2015/4481,2015,A1 .

28
[ 26820-34-8 ]
[ 1049706-80-0 ]

References: [1]Patent: WO2008/101682,2008,A2 .

29
[ 26820-34-8 ]
methyl 5-acetamido-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate [ No CAS ]