[ CAS No. 121-81-3 ] {[proInfo.proName]}

Name: 121-81-3|3,5-Dinitrobenzamide|98+%
Brand: Ambeed
SKU: A267902
Rating: 91 (32 reviews)

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Cat. No.: {[proInfo.prAm]}

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Quality Control of [ 121-81-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 121-81-3 ]

SDS Specification

Alternatived Products of [ 121-81-3 ]

Product Details of [ 121-81-3 ]

CAS No. :	121-81-3	MDL No. :	MFCD00007985
Formula :	C₇H₅N₃O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUKWKUSGGZNXGA-UHFFFAOYSA-N
M.W :	211.13	Pubchem ID :	4511
Synonyms :	3,5-Dinitrobenzamide	Chemical Name :	3,5-Dinitrobenzamide

Calculated chemistry of [ 121-81-3 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.18
TPSA :	134.73 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.15
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-3.22
Consensus Log Po/w :	-0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.59 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-3.24
Solubility :	0.121 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	37.0 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 121-81-3 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P260-P270-P262-P271-P264-P280-P284-P391-P337+P313-P305+P351+P338-P308+P311-P361+P364-P332+P313-P301+P310+P330-P302+P352+P310-P304+P340+P310-P403+P233-P405	UN#:	2811
Hazard Statements:	H300+H310+H330-H316-H319-H370-H373-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 121-81-3 ]

* 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 [ 121-81-3 ]

[ 121-81-3 ] Synthesis Path-Downstream 1~50

1
[ 99-34-3 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	With pyridine; potassium cyanate; 2-chloro-1-methyl-pyridinium iodide; water In acetonitrile for 1.5h; Reflux; Green chemistry;	3.1. Preparation of Benzamide from Benzoic Acid UsingMukaiyama Reagent as Typical Procedure General procedure: A suspension of Mukaiyama reagent (0.511 g, 2 mmol),potassium isocyanate (0.242 g, 3 mmol), benzoic acid (0.122g, 1 mmol) and pyridine (0.16 g, 2 mmol) in 1% aqueousacetonitrile (7 mL) was magnetically stirred at reflux conditions.After completion of the reaction (10 min) and evaporationof acetonitrile, aqueous HCl (5%, 10 mL) was addedand the organic layer extracted with CH2Cl2 (3 × 5 mL). Thecombined organic extracts were dried over Na2SO4, filtered,and concentrated. Purification of the crude product by shortcolumn chromatography on silica gel (hexane/EtOAc 5:3)provided benzamide (0.107 g, 88%) as a white solid: mp127-129oC (lit. [18] 127oC); 1H NMR (DMSO-d6, 250 MHz)8.11 (brs, 2H), 7.65 (d, J = 8.0 Hz, 2H, H-2',6'), 7.32 (t, J =7.8 Hz, 2H, H-3',5'), 7.05 (t, J = 7.4 Hz, 1H, H-4').
	With pyridine; diphenylphosphinamide

Reference： [1]Azadi, Roya; Motamedpoor, Zahra [Letters in Organic Chemistry, 2018, vol. 15, # 9, p. 801 - 804]
[2]Shmurowa et al. [Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2083,2087; engl. Ausg. S. 2052, 2055]

2
[ 121-81-3 ]
[ 4110-35-4 ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2203 - 2206
[2]Tetrahedron,2002,vol. 58,p. 3561 - 3577
[3]Journal of Organic Chemistry,2018,vol. 83,p. 12939 - 12944
[4]Journal of the Chemical Society,1936,p. 1108,1111
[5]Tetrahedron Letters,1997,vol. 38,p. 2099 - 2102
[6]Zhurnal Obshchei Khimii,1956,vol. 26,p. 905; engl. Ausg. S. 1029

3
[ 121-81-3 ]
3,5-dinitro-benzoic acid-(trichlorophosphoranyliden-amide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrachloromethane; phosphorus pentachloride
	With phosphorus pentachloride; benzene

Reference： [1]Kirsanow; Makitra [Zhurnal Obshchei Khimii, 1956, vol. 26, p. 905; engl. Ausg. S. 1029]
[2]Kirsanow; Makitra [Zhurnal Obshchei Khimii, 1956, vol. 26, p. 905; engl. Ausg. S. 1029]

4
[ 121-81-3 ]
[ 53882-15-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With palladium on activated charcoal; hydrogen In ethanol at 80℃; for 8h;	The nitro groups of 3,5-DNBA were reduced as follows. In a threeneckedflask, 3,5-DNBA (3.05 g, 14.43 mmol) was dissolved in ethanol(60 mL), and Pd/C (0.33 g) was added as a catalyst. The reaction mixturewas refluxed at 80 °C for 8 h in a hydrogen atmosphere, and thereaction progress was monitored by thin layer chromatography. Afterthe reaction, the catalyst residue was filtered out, and the filtrate wasconcentrated with an evaporator. The precipitate was collected by filtration,and dried at 100 °C for 12 h under vacuum. A reddish-brownproduct was obtained with a yield of 60%. FT-IR (KBr plate method,cm-1): 3409/3213 (NH2), 1648 (amide, C=O). 1H NMR [400 MHz,DMSO-d6, δ, ppm]: 7.44 (s, 1H, CONHaHb), 6.90 (s, 1H, CONHaHb),6.23 (sd, 2H, J=2.0 Hz, 2,6-protons of 3,5-DABA], 5.93 (st, 1H,J=2.0 Hz, 4-proton of 3,5-DABA), 4.81 (s, 4H, 3,5-NH2). Elementalanalysis: Calcd. (%) for C7H9O1N3 (151.17 g mol-1): C, 55.62; H, 6.00;N, 27.80, Found: C, 55.67; H, 5.97; N, 27.73. Melting point (DSC):151 °C. These data confirm that the product is the desired diamine (3,5-DABA).
	With ammonium sulfide; water
	With hydrogen for 3h;

In ethanol ethyl acetate

7.a a. a. 3,5-Diaminobenzamide A solution of 20.5 gm. (0.097 mole) of 3,5-dinitrobenzamide in 450 ml. of an ethyl acetate-ethanol mixture (2:1) is hydrogenated at 3 atmospheres of hydrogen using 1 gm. of 10% palladium on charcoal as catalyst. When absorption of hydrogen is complete, the catalyst is removed by filtration and the filtrate is concentrated to dryness under reduced pressure and the residue recrystallized from water. There is obtained 11.65 gm. (79%) of long yellow needles melting at 108°-9°.

Reference： [1]Hasegawa, Masatoshi; Tokunaga, Ryoko; Hashimoto, Kana; Ishii, Junichi [Reactive and functional polymers, 2019, vol. 139, p. 181 - 188]
[2]Muretow [Zeitschrift fur Chemie, 1870, p. 642]
[3]Sun, Aiming; Prussia, Andrew; Zhan, Weiqiang; Murray, Ernest E.; Doyle, Joshua; Cheng, Li-Ting; Yoon, Jeong-Joong; Radchenko, Eugene V.; Palyulin, Vladimir A.; Compans, Richard W.; Liotta, Dennis C.; Plemper, Richard K.; Snyder, James P. [Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5080 - 5092]
[4]Current Patent Assignee: PFIZER INC - US3993679, 1976, A

5
[ 618-71-3 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia

Reference： [1]Voit [Justus Liebigs Annalen der Chemie, 1856, vol. 99, p. 104]

6
[ 99-33-2 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
77%	With ammonium hydroxide In toluene at 20℃; for 1h;	2.1.1. Monomer synthesis 2.1.1.1. 3,5-Diaminobenzamide (3,5-DABA). This amide-pendantdiamine was synthesized according to the reaction scheme shown inFig. 1. In detail, in a 500 mL-flask, 3,5-dinitrobenzoylchloride (3,5-DNBC, 13.86 g, 60 mmol) was dissolved in toluene (144 mL). To thissolution, a 28% ammonia aqueous solution (100 mL) was added, and the solution was vigorously stirred at room temperature for 1 h. A whiteprecipitate formed, and this was collected by filtration, repeatedlywashed with water, and dried at 100 °C for 12 h under vacuum (yield:77%). FT-IR (KBr plate method, cm-1): 3350/3168 (amide, N-Hstretching), 1676 (amide-I, C=O stretching), 1631 (NH2,deformation), 1550 (amide-II, C=O+NO2 asymmetric stretching),1345 (NO2 symmetric stretching). 1H NMR [400 MHz, DMSO-d6, δ,ppm]: 9.07 (sd, 2H, J=2.0 Hz, 2,6-protons of 3,5-dinitorobenzamide(3,5-DNBA)], 8.96 (st, 1H, J=2.0 Hz, 4-proton of 3,5-DNBA), 8.67 (s,1H, CONHaHb), 8.03 (s, 1H, CONHaHb). The melting point wasdetermined from the endothermic peak by differential scanningcalorimetry (DSC) and found to be 183 °C. These data confirm thatthe product is the desired dinitro compound (3,5-DNBA).
	With ammonia
	(i) KSeCN, acetone, (ii) NH₃; Multistep reaction;

With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h;

Reference： [1]Hasegawa, Masatoshi; Tokunaga, Ryoko; Hashimoto, Kana; Ishii, Junichi [Reactive and functional polymers, 2019, vol. 139, p. 181 - 188]
[2]Muretow [Zeitschrift fur Chemie, 1870, p. 641]
[3]Bulka,E. et al. [Zeitschrift fur Chemie, 1970, vol. 10, p. 403 - 404]
[4]Hearn; Nalder; Cox; Maynard; Bell; Pfeffer; Ashton [Chemical Communications, 2017, vol. 53, # 91, p. 12298 - 12301]

7
[ 4110-35-4 ]
[ 121-81-3 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1980,vol. 16,p. 2123 - 2133
Zhurnal Organicheskoi Khimii,1980,vol. 16,p. 2492 - 2503
[2]Chemistry - A European Journal,2017,vol. 23,p. 7761 - 7771
[3]Organometallics,2012,vol. 31,p. 3790 - 3797
[4]Tetrahedron Letters,1989,vol. 30,p. 7439 - 7440
[5]Tetrahedron,1989,vol. 45,p. 3299 - 3306

8
[ 4110-35-4 ]
[ 121-81-3 ]
C₇H₄N₃O₅^(1-) [ No CAS ]
C₇H₄N₃O₅^(1-) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1992,vol. 114,p. 7708 - 7718

9
[ 4110-35-4 ]
[ 121-81-3 ]
N-Hydroxymethyl-3,5-dinitro-benzamide [ No CAS ]

Reference： [1]Journal of general chemistry of the USSR,1984,vol. 54,p. 619 - 625
Zhurnal Obshchei Khimii,1984,vol. 54,p. 699 - 706

10
[ 121-81-3 ]
[ 158813-59-3 ]
N-{1-[(2R,4S,5R)-5-(tert-Butyl-dimethyl-silanyloxymethyl)-4-(tert-butyl-diphenyl-silanyloxy)-tetrahydro-furan-2-yl]-5-methyl-2-oxo-1,2-dihydro-pyrimidin-4-yl}-3,5-dinitro-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With potassium hydride In tetrahydrofuran for 0.5h; Ambient temperature;

Reference： [1]Perbost, Michel; Sanghvi, Yogesh S. [Journal of the Chemical Society. Perkin transactions I, 1994, # 15, p. 2051 - 2052]

11
[ 121-81-3 ]
[ 86650-62-6 ]

Yield	Reaction Conditions	Operation in experiment
	With nitronium tetrafluoborate In dichloromethane; acetonitrile at -25℃;

Reference： [1]Drozdova, O. A.; Astrat'ev, A. A.; Kuznetsov, L. L.; Selivanov, V. F. [Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, # 4, p. 675 - 680][Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 4, p. 766 - 771]

12
[ 4110-35-4 ]
[ 67-68-5 ]
[ 121-81-3 ]
N-Hydroxymethyl-3,5-dinitro-benzamide [ No CAS ]

Reference： [1]Journal of general chemistry of the USSR,1984,vol. 54,p. 619 - 625
Zhurnal Obshchei Khimii,1984,vol. 54,p. 699 - 706

13
[ 121-81-3 ]
[ 75-87-6 ]
[ 110968-52-0 ]

Yield	Reaction Conditions	Operation in experiment
	In benzene at 80℃; for 0.5h; Yield given;

Reference： [1]Kasper, Franz; Boettger, Holger [Zeitschrift fur Chemie, 1987, vol. 27, # 2, p. 70 - 71]

14
[ 86650-62-6 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid In water at 25 - 55.3℃; Dependence of rate on conc. of H₂SO₄;

15
[ 121-81-3 ]
C₇H₅N₃O₅*H⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid In water at 24.9℃; ΔH(excit.), ΔS(excit.);

Reference： [1]Lemetais, Patrick; Carpentier, Jean-Marie [Journal of Chemical Research, Miniprint, 1983, # 2, p. 358 - 385]

16
[ 3240-34-4 ]
[ 121-81-3 ]
[ 38802-18-5 ]

Yield	Reaction Conditions	Operation in experiment
	In acetic acid at 40 - 55℃;

Reference： [1]Swaminathan,K.; Venkatasubramanian,N. [Journal of the Chemical Society. Perkin transactions II, 1975, p. 1161 - 1166]

17
[ 2833-30-9 ]
[ 121-81-3 ]
3,5-Dinitro-N-(5-oxo-2,5-dihydro-furan-2-yl)-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With hydrogenchloride at 80℃; for 0.0833333h;

Reference： [1]Valla, Alain; Giraud, Michel; Labia, Roger; Morand, Annick [Bulletin de la Societe Chimique de France, 1997, vol. 134, # 6, p. 601 - 604]

18
[ 50-00-0 ]
[ 121-81-3 ]
[ 2002-24-6 ]
3-(2-hydroxy-ethyl)-1,5-dinitro-3-aza-bicyclo[3.3.1]non-6-ene-7-carboxylic acid amide [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2000,vol. 36,p. 743 - 749

19
[ 50-00-0 ]
[ 121-81-3 ]
[ 56-40-6 ]
(7-carbamoyl-1,5-dinitro-3-aza-bicyclo[3.3.1]non-6-en-3-yl)-acetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30%	Stage #1: 3,5-dinitrobenzamide With potassium borohydride In tetrahydrofuran; water at 5 - 15℃; for 0.25h; Stage #2: formaldehyd; glycine In tetrahydrofuran; water

Reference： [1]Shakhkel'dyan; Nikiforova; Grudtsyn; Atroshchenko; Borbulevich; Efremov; Gitis; Moiseev; Alifanova; Chudakov; Kovalevskii [Russian Journal of Organic Chemistry, 2001, vol. 37, # 4, p. 583 - 591]

20
[ 121-81-3 ]
[ 67-64-1 ]
potassium 1-acetonyl-4-carbamoyl-2,6-dinitrocyclohexa-2,5-dienide [ No CAS ]
potassium 1-acetonyl-6-carbamoyl-2,4-dinitrocyclohexa-2,5-dienide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide at 25℃;

Reference： [1]Alifanova; Chudakov; Kaminsky; Mamaev; Gloriozov; Akhmedov; Grudtsyn; Borbulevych; Shishkin; Antipin; Atroshchenko; Gitis [Russian Chemical Bulletin, 2001, vol. 50, # 6, p. 1056 - 1063]

21
[ 121-81-3 ]
[ 98-88-4 ]
C₁₄H₉N₃O₆*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile at 25℃;

Reference： [1]Popov; Lobanova; Savelova; Sadovskii; Solomoichenko; Piskunova [Russian Journal of Organic Chemistry, 2002, vol. 38, # 11, p. 1624 - 1628]

22
[ 121-81-3 ]
[ 2524-64-3 ]
C₁₉H₁₄N₃O₈P*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile at 25℃;

Reference： [1]Popov; Lobanova; Savelova; Sadovskii; Solomoichenko; Piskunova [Russian Journal of Organic Chemistry, 2002, vol. 38, # 11, p. 1624 - 1628]

23
[ 35660-94-7 ]
[ 121-81-3 ]
N-(3,5-dinitro)-benzoyl-2-methyl-2-butenimide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 3,5-dinitrobenzamide With sodium hydride In tetrahydrofuran at 0℃; for 0.5h; Stage #2: (E)-2-methylbut-2-enoyl chloride In tetrahydrofuran at 20℃; for 2h;

Reference： [1]Sibi, Mukund P.; Prabagaran, Narayanasamy; Ghorpade, Sandeep G.; Jasperse, Craig P. [Journal of the American Chemical Society, 2003, vol. 125, # 39, p. 11796 - 11797]

24
[ 121-81-3 ]
[ 177896-09-2 ]
(+/-)-tert-butyl (3,5-dinitrobenzamido)(phenyl)methylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With phenylphosphinic acid In diethyl ether at 20℃; for 46h;

Reference： [1]Rowland, Gerald B.; Zhang, Haile; Rowland, Emily B.; Chennamadhavuni, Spandan; Wang, Yong; Antilla, Jon C. [Journal of the American Chemical Society, 2005, vol. 127, # 45, p. 15696 - 15697]

25
[ 121-81-3 ]
3,5-bis(2-phenylacetamido)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: H₂ / Pd/C / 3 h / 2585.74 Torr 2: pyridine / tetrahydrofuran / 2 h / 0 - 20 °C

Reference： [1]Sun, Aiming; Prussia, Andrew; Zhan, Weiqiang; Murray, Ernest E.; Doyle, Joshua; Cheng, Li-Ting; Yoon, Jeong-Joong; Radchenko, Eugene V.; Palyulin, Vladimir A.; Compans, Richard W.; Liotta, Dennis C.; Plemper, Richard K.; Snyder, James P. [Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5080 - 5092]

26
[ 121-81-3 ]
3,5-Dinitro-N-[2,2,2-trichloro-eth-(E)-ylidene]-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: benzene / 0.5 h / 80 °C 2: SOCl₂ / benzene / 4 h / 80 °C 3: hydroquinone, Et₃N / benzene / 30 - 40 °C

Reference： [1]Kasper, Franz; Boettger, Holger [Zeitschrift fur Chemie, 1987, vol. 27, # 2, p. 70 - 71]

27
[ 121-81-3 ]
[ 110968-53-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: benzene / 0.5 h / 80 °C 2: SOCl₂ / benzene / 4 h / 80 °C
	Multi-step reaction with 2 steps 1: Heating 2: phosphorus pentachloride

Reference： [1]Kasper, Franz; Boettger, Holger [Zeitschrift fur Chemie, 1987, vol. 27, # 2, p. 70 - 71]
[2]Guirado, Antonio; López-Caracena, Libertad; López-Sánchez, José I.; Sandoval, José; Vera, María; Bautista, Delia; Gálvez, Jesús [Tetrahedron, 2016, vol. 72, # 49, p. 8055 - 8060]

28
[ 121-81-3 ]
[ 110968-66-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: benzene / 0.5 h / 80 °C 2: SOCl₂ / benzene / 4 h / 80 °C 3: hydroquinone, Et₃N / benzene / 30 - 40 °C 4: 0.1 Mol-percent AlCl₃ / benzene / 4 h / Heating

Reference： [1]Kasper, Franz; Boettger, Holger [Zeitschrift fur Chemie, 1987, vol. 27, # 2, p. 70 - 71]

29
[ 121-81-3 ]
[ 75633-68-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: ammonium sulfide; water

Reference： [1]Muretow [Zeitschrift fur Chemie, 1870, p. 642]

30
[ 121-81-3 ]
[ 856800-32-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: PCl₅; benzene 2: formic acid

Reference： [1]Kirsanow; Makitra [Zhurnal Obshchei Khimii, 1956, vol. 26, p. 905; engl. Ausg. S. 1029]

31
L-malic salt [ No CAS ]
[ 7732-18-5 ]
[ 99-33-2 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate In acetonitrile	1 EXAMPLE 1 5 mg (14 μm) of the L-malic salt was dissolved in a mixture of 1 ml H2 O, 3.5 mg (3 meq) NaHCO3, and 1 ml acetonitrile. 3.2 mg (14 μm) 3,5-dinitrobenzoyl chloride was added and the reaction stirred for 16 hr at room temperature. After 5 ml H2 O was added, the reaction was vacuum filtered and washed with H2 O (21 ml portions), cold isopropanol (21 ml portions) and diethyl ether (2*2 ml) to isolate 2.5 mg of the 3,5-dinitrobenzamide (85 area % by gradient reverse phase HPLC).
	With sodium hydrogencarbonate In acetonitrile	1 EXAMPLE 1 The L-malic salt (5 mg, 14 μm) was dissolved in a mixture of 1 ml H2 O, 3.5 mg (3 meq) NaHCO3, and 1 ml acetonitrile and 3.2 mg (14 μm) of 3,5-dinitrobenzoyl chloride was added and the reaction stirred for 16 hr at room temperature. After 5 ml H2 O was added, the reaction was vacuum filtered and washed with H2 O (21 ml portions), cold isopropanol (21 ml portions) and diethyl ether (2*2 ml) to isolate 2.5 mg of the 3,5-dinitrobenzamide, "DBN", (85 area % by gradient reverse phase HPLC).

Reference： [1]Current Patent Assignee: GERALDINE MOYNIHAN; ELI LILLY & CO - US4931556, 1990, A
[2]Current Patent Assignee: ELI LILLY & CO - US4923983, 1990, A

32
[ 1309150-66-0 ]
[ 121-81-3 ]
[ 100-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethyl sulfoxide UV-irradiation;

Reference： [1]Location in patent: body text De Souza Coelho, Elaine C.; Da Silva, Aderivaldo P.; Navarro, Daniela M.A. Ferraz; Navarro, Marcelo [Journal of Photochemistry and Photobiology A: Chemistry, 2010, vol. 214, # 1, p. 108 - 111]

33
[ 1309141-59-0 ]
[ 121-81-3 ]
[ 100-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethyl sulfoxide UV-irradiation;

34
[ 1309141-65-8 ]
[ 121-81-3 ]
[ 100-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethyl sulfoxide UV-irradiation;

35
(S)-(-)-triethylammonium N-(3,5-dinitrobenzoyl)-α-phenylglycinate [ No CAS ]
[ 121-81-3 ]
[ 100-52-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethylsulfoxide-d6 for 9h; UV-irradiation;

36
[ 121-81-3 ]
[ 1445788-58-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate / 1-methyl-pyrrolidin-2-one / 22 h / 80 °C 2: hydrogen; 5%-palladium/activated carbon / methanol / 2 h / 760.05 Torr 3: acetic acid / 2 h / 50 °C

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96151, 2013, A1

37
[ 121-81-3 ]
[ 1445792-02-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / 1-methyl-pyrrolidin-2-one / 22 h / 80 °C 2: hydrogen; 5%-palladium/activated carbon / methanol / 2 h / 760.05 Torr
	Multi-step reaction with 2 steps 1: potassium carbonate; 1-methyl-pyrrolidin-2-one / 22 h / 80 °C 2: hydrogen; 5%-palladium/activated carbon / methanol / 2 h / 760.05 Torr

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96151, 2013, A1
[2]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96153, 2013, A1

38
[ 371-41-5 ]
[ 121-81-3 ]
[ 1445791-99-0 ]

Yield	Reaction Conditions	Operation in experiment
29%	With potassium carbonate In 1-methyl-pyrrolidin-2-one at 80℃; for 22h;	105.a a) 3-(4-fluorophenoxy)-5-nitrobenzamide Example 105 4-((3-carbamoyl-5-(4-fluorophenoxy)phenyl)amino)-7-(2,4-dimethoxypyrimidin-5- yl)quinoline-3-carboxamide a) 3-(4-fluorophenoxy)-5-nitrobenzamide. A mixture of 3, 5-dinitrobenzamide (0.500 g, 2.37 mmol), 4-fluorophenol (0.531 g, 4.74 mmol), powdered potassium carbonate (0.655 g, 4.74 mmol) and N-methyl-2-pyrrolidone (5 mL) was stirred at 80 °C for 22 h, then cooled. 0.1 M aqueous potassium carbonate (50 mL) was added and the mixture stirred 5 min. The solid was filtered off, washed with water, dried and chromatographed (silica gel, 1-5% methanol/dichloromethane) to give the title compound (0.191 g, 29%) as a cream solid. 1H NMR (400 MHz, DMSO- d6) ppm 7.23 - 7.30 (m, 2 H) 7.30 - 7.38 (m, 2 H) 7.79 (s, 1 H) 7.85 (t, J=2.15 Hz, 1 H) 7.90 (dd, J=2.27, 1.52 Hz, 1 H) 8.38 (s, 1 H) 8.45 - 8.47 (m, 1 H).
29%	With 1-methyl-pyrrolidin-2-one; potassium carbonate at 80℃; for 22h;	86.a a) 3-(4-fluorophenoxy)-5-nitrobenzamide. a) 3-(4-fluorophenoxy)-5-nitrobenzamide. A mixture of 3, 5-dinitrobenzamide (0.500 g, 2.37 mmol), 4-fluorophenol (0.531 g, 4.74 mmol), powdered potassium carbonate (0.655 g, 4.74 mmol) and N-methyl-2-pyrrolidone (5 mL) was stirred at 80 °C for 22 h, then cooled. 0.1 M aqueous potassium carbonate (50 mL) was added and the mixture stirred 5 min. The solid was filtered off, washed with water, dried and chromatographed (silica gel, 1-5% methanol/dichloromethane) to give the title compound (0.191 g, 29%) as a cream solid. 1H NMR (400 MHz, DMSO- cfe) δ ppm 7.23 - 7.30 (m, 2 H) 7.30 - 7.38 (m, 2 H) 7.79 (s, 1 H) 7.85 (t, J=2.15 Hz, 1 H) 7.90 (dd, J=2.27, 1 .52 Hz, 1 H) 8.38 (s, 1 H) 8.45 - 8.47 (m, 1 H).

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96151, 2013, A1 Location in patent: Page/Page column 191
[2]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96153, 2013, A1 Location in patent: Page/Page column 161

39
[ 121-81-3 ]
[ 1445879-69-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate; 1-methyl-pyrrolidin-2-one / 22 h / 80 °C 2: hydrogen; 5%-palladium/activated carbon / methanol / 2 h / 760.05 Torr 3: acetic acid / 2 h / 50 °C

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/96153, 2013, A1

40
[ 121-81-3 ]
[ 1570134-48-3 ]
[ 1570135-33-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With copper diacetate; sodium carbonate In dimethyl sulfoxide at 80℃; for 6h; Inert atmosphere;

Reference： [1]Shang, Ming; Sun, Shang-Zheng; Dai, Hui-Xiong; Yu, Jin-Quan [Journal of the American Chemical Society, 2014, vol. 136, # 9, p. 3354 - 3357]

41
[ 611-32-5 ]
[ 121-81-3 ]
3,5-dinitro-N-(quinolin-8-ylmethyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With copper(II) acetate monohydrate; Trimethylacetic acid for 24h; Inert atmosphere; Reflux;

Reference： [1]Kumar, Gadde Sathish; Boyle, Joshua William; Tejo, Ciputra; Chan, Philip Wai Hong [Chemistry - An Asian Journal, 2016, vol. 11, # 3, p. 385 - 389]

42
[ 121-81-3 ]
N-(1,2,2,2-tetrachloroethyl)-3,5-dinitrobenzimidoyl chloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Heating 2: trichlorophosphate; phosphorus pentachloride / 2 h / Reflux

Reference： [1]Guirado, Antonio; López-Caracena, Libertad; López-Sánchez, José I.; Sandoval, José; Vera, María; Bautista, Delia; Gálvez, Jesús [Tetrahedron, 2016, vol. 72, # 49, p. 8055 - 8060]

43
[ 121-81-3 ]
3-(3,5-dinitrophenyl)-1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: Heating 2: trichlorophosphate; phosphorus pentachloride / 2 h / Reflux 3: hydrazine hydrate / chloroform / 24 h / 20 °C

44
[ 121-81-3 ]
[ 651768-37-5 ]
N-(2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)-3,5-dinitrobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With palladium [2'-(amino-κN)[1,1'-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO); caesium carbonate In 1,4-dioxane at 100℃; for 2.5h; Inert atmosphere;

Reference： [1]Hearn; Nalder; Cox; Maynard; Bell; Pfeffer; Ashton [Chemical Communications, 2017, vol. 53, # 91, p. 12298 - 12301]

45
[ 121-81-3 ]
[ 75633-69-1 ]

Yield	Reaction Conditions	Operation in experiment
48%	With 2-amino-4(3H)-quinazolinone; potassium carbonate; hydrazine hydrate In water at 100℃; for 3h; regioselective reaction;

Reference： [1]Thakur, Maheshwar S.; Nayal, Onkar S.; Rana, Rohit; Kumar, Manoranjan; Sharma, Sushila; Kumar, Neeraj; Maurya, Sushil K. [New Journal of Chemistry, 2018, vol. 42, # 2, p. 1373 - 1378]

46
[ 14193-18-1 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
72%	With tert.-butylhydroperoxide; titanium superoxide; saccharin In 1,4-dioxane; hexane at 90℃; for 1h; Green chemistry;

Reference： [1]Kamble, Rohit B.; Mane, Kishor D.; Rupanawar, Bapurao D.; Korekar, Pranjal; Sudalai; Suryavanshi, Gurunath [RSC Advances, 2019, vol. 10, # 2, p. 724 - 728]

47
[ 121-81-3 ]
[ 93131-78-3 ]
N-(4-methyl-2-oxo-2H-chromen-7-yl)-3,5-dinitrobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32%	With potassium phosphate; [(2-di-tert-butylphosphino-2′,4′,6′-triisopropyl-1, 1′-biphenyl)-2-(2′-amino-1,1′-biphenyl)] palladium(II) methanesulfonate In toluene at 100℃; for 16h;

Reference： [1]Hickey, Shane M.; Nitschke, Samuel O.; Sweetman, Martin J.; Sumby, Christopher J.; Brooks, Douglas A.; Plush, Sally E.; Ashton, Trent D. [Journal of Organic Chemistry, 2020, vol. 85, # 12, p. 7986 - 7999]

48
[ 42444-51-9 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; copper(II) ion at 40 - 45℃; for 0.166667h; Green chemistry; chemoselective reaction;	Method A. General procedure for the reduction of the nitrosubstrates (Table 4) General procedure: The general procedure for the hydrogenation of nitro compounds is as follows: The three-neck round bottom flask equipped with a Teflon-coated condenser, thermopocket, and magnetic needle containing substrate (1 mmol) dissolved in methanol or water(1.2 mL) was stirred and heated at 60-65 °C under atmospheric environment. To this clear-stirred solution, copper(II)salt (2 mol % of Cu(OAc)2 or CuCO3 or Cu(NO3)2 or 3 mol % of Cu(OH)2 or CuSO4 or 4 mol % of CuO or 6 mol% of CuCl2 catalyst, as per Table 3) was added. Sequentially portion-wise addition (each portion 0.25 equiv./min) of NaBH4 (2.0-2.5 molar ratio to the substrate, as per Table 2) was charged within10 min. With the instant addition of the first portion of NaBH4, black granular precipitate formation with concomitant (H2) gas evolution was observed. As per TLC confirmation, the starting material was consumed completely within 10 min. Upon reaction completion, the reaction mixture was then filtered to remove the parted black precipitates. Further to thus obtained filtered mixture, 10 mL water was added into the filtered solution. Now the product isolation method was reliant on the nature of the product obtained. Upon addition of water, if precipitation occurs in the case of the solid product, then the parted solid product was isolated upon simple filtration and dried, if not then the aqueous solution was extracted with EtOAc (5mL 2), the sequentially combined organic layer was washed with water (5mL 2) and dried over anhydrous sodium sulfate. After filtration, the solvent was removed under vacuo affording the desired amine. It was observed that the purity of the crude product was more than 99%by 1H NMR, henceforth, to obtain pure product no column or flash chromatographic separation technique was needed.

Reference： [1]Kalola, Anirudhdha G.; Prasad, Pratibha; Mokariya, Jaydeep A.; Patel, Manish P. [Synthetic Communications, 2021, vol. 51, # 23, p. 3565 - 3589]

49
[ 771579-30-7 ]
[ 121-81-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	With C₃₁H₂₉Br₂N₃Ru; potassium <i>tert</i>-butylate In <i>tert</i>-butyl alcohol at 70℃; for 24h;

Reference： [1]Yadav, Suman; Reshi, Noor U Din; Pal, Saikat; Bera, Jitendra K. [Catalysis science and technology, 2021, vol. 11, # 21, p. 7018 - 7028]

50
[ 121-81-3 ]
[ 67-68-5 ]
N,N-methylene bis(3,5-dinitrobenzenecarboxamide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With oxalyl dichloride In toluene at 0℃; for 3h; Reflux;	4.2. General experimental procedures General procedure: General Procedure for syntheses of methylenebisamides from aimdes and DMSO in Toluene with a substoichiometric amount of (COCl) 2 . To a solution of DMSO (10 mmol, 2 equivalents) in toluene (5 mL) was added dropwise a solution of oxalyl chloride (1.65 mmol, 0.33 equivalents) in toluene (5 mL) at 0 °C. Then a solution of amide (1) (5 mmol, 1 equivalent) in toluene (10 mL) was added subsequently. After addition, the reaction mixture was heated to reflux in an oil bath and monitored by TLC or GC-MS. For the reactions of substrates 1a-cc and all the reactions with DMSO-d6 , the reaction mixture was poured into 120 mL petroleum ether after completion. The precipitated product (2a-2cc and all the deuterated products) was filtered and dried at 45 C in a vac- uum oven for 1 h. The products (2dd and 2ee) were obtained by removing toluene under reduced pressure without further purifi- caiton. The pure products (2ffand 2 gg) were obtained by purifi- cation on flash column chromatography.
91%	With oxalyl dichloride In toluene at 0 - 120℃; for 3h;	5 (5) Preparation of N,N-methylenebis(3,5-dinitrobenzamide) To a solution of dimethyl sulfoxide (710 μL, 10 mmol) in toluene (5 mL) was added dropwise a solution of oxalyl chloride (140 μL, 1.65 mmol) in toluene at 0°C, and then 3,5-dinitrobenzamide ( A solution of 1056 mg, 5 mmol) in toluene (10 mL) was added to the reaction system, followed by heating to 120° C. in an oil bath and refluxing for 3.0 hours.After cooling to room temperature, the reaction solution was poured into 120 mL of petroleum ether, the white solid methylenebisamide product was precipitated, suction filtered and dried to obtain N,N-methylenebis(3,5-dinitrobenzyl) amide) 988 mg, 91% yield.

Reference： [1]Li, Ning; Liang, Sen; Liu, Yongguo; Peng, Shuai; Sun, Baoguo; Tian, Hongyu; Wang, Hao; Wang, Yutong [Journal of Molecular Structure, 2022, vol. 1263]
[2]Current Patent Assignee: UNIV BEIJING TECHNOLOGY and BUSINESS - CN114524743, 2022, A Location in patent: Paragraph 0017-0018

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H316	Causes mild skin irritation
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H372	Causes damage to organs through prolonged or repeated exposure
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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[ 121-81-3 ] Synthesis Path-Downstream 1~50

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