23218-93-1|Methyl 3-amino-5-nitrobenzoate| Ambeed

Structure of 23218-93-1

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Quality Control of [ 23218-93-1 ] Purity: 97% SDS Specification

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Product Details of [ 23218-93-1 ]

CAS No. :	23218-93-1
Formula :	C₈H₈N₂O₄
M.W :	196.16
SMILES Code :	O=C(OC)C1=CC([N+]([O-])=O)=CC(N)=C1
MDL No. :	MFCD00461253
InChI Key :	HZVBRLJDOZZHFL-UHFFFAOYSA-N
Pubchem ID :	2756518

Safety of [ 23218-93-1 ]

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

Computational Chemistry of [ 23218-93-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.12
Num. rotatable bonds	3
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	50.95
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	98.14 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.21
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	1.33
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.97
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.	0.3
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	-1.14
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.53

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.01
Solubility	1.9 mg/ml ; 0.0097 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.	-2.99
Solubility	0.2 mg/ml ; 0.00102 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	-1.5
Solubility	6.2 mg/ml ; 0.0316 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.	-6.55 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)	2.08

Application In Synthesis of [ 23218-93-1 ]

* 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 [ 23218-93-1 ]

[ 23218-93-1 ] Synthesis Path-Downstream 1~54

1
[ 2702-58-1 ]
[ 23218-93-1 ]

Yield	Reaction Conditions	Operation in experiment
88%	With diammonium sulfide; In methanol; for 5h;Reflux;	The solution of (NH4)2S23 used for this reaction was prepared by adding a solution of Na2S·9H2O (15.00g, 62.47mmol) in 100mL of MeOH to a suspension of NH4Cl (13.40g, 250.50mmol) in 100mL of MeOH and separating the solid material after 30min of stirring at room temperature. The resulting solution was added within 40min to a solution of 16 (6.20g, 27.42mmol) in 250mL of boiling MeOH and heated at reflux for 5h. After cooling down, the resulting precipitate of sulfur was filtered off and the pH was adjusted to 5 with 1M HCl and the solvent was removed under vacuum. The crude product was extracted with 250mL of AcOEt, washed with water, brine and dried over MgSO4 and concentrated in vacuo. Purification by silica gel column chromatography (30% acetone in hexane) afforded pure product 17 (4.73g, 88%) as an orange solid. 1H and 13C NMR data are in agreement with published data.24 1H NMR (400MHz, acetone-d6) delta: 7.93 (1H, dd, J 2.1, 1.4Hz, arom.), 7.71 (1H, t, J 2.2Hz, arom.), 7.67 (1H, dt J 2.2, 0.8Hz, arom.), 5.66 (2H, s, NH2), 3.91 (3H, s, OMe). 13C NMR (100MHz, acetone-d6) delta: 166.0, 151.1, 150.3, 133.1, 20.9, 112.2, 111.9, 52.8. Rf (30% acetone/hexane) 0.37. MS(EI): m/z (%)=197.1 (10), 196.1 (100, M+), 165.1 (33), 150.1 (20), 138.1 (8), 135.1 (22), 122.1 (35), 107.1 (17), 91.1 (23), 90.1 (10), 79.1 (8), 63.1 (20), 52.1 (9).

References: [1]Tetrahedron,2016,vol. 72,p. 3809 - 3817.
[2]Journal of Organic Chemistry,1980,vol. 45,p. 4992 - 4993.
[3]Journal of the Chemical Society,1905,vol. 87,p. 1265.
[4]Recueil des Travaux Chimiques des Pays-Bas,1921,vol. 40,p. 625.
[5]Green Chemistry,2012,vol. 14,p. 2289 - 2293.

2
[ 2702-58-1 ]
[ 23218-93-1 ]
3-hydroxyamino-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of the Chemical Society,1905,vol. 87,p. 1265.

3
[ 23218-93-1 ]
[ 151-50-8 ]
[ 99066-80-5 ]

References: [1]Journal of the Chemical Society,1947,p. 82.

4
[ 23218-93-1 ]
3-nitro-5-sulfinylamino-benzoic acid methyl ester [ No CAS ]

References: [1]Chemische Berichte,1895,vol. 28,p. 597.

5
[ 23218-93-1 ]
[ 36138-28-0 ]

Yield	Reaction Conditions	Operation in experiment
		Example 9; Preparation of (3-{3-Chloro-5-[4-(2-fluoro-phenyl)-piperazine-1-sulfonyl]- phenyl}-4-cyano-pyrrol-1-yl)-acetic acid , sodium salt; a) 3-Chloro-5-nitro-benzoic acid methyl ester; To a solution of commercially available <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (32.0 g, 0.163mol) in cone HCI (332 ml) and AcOH (464 ml) at 00C is added NaNO2 (11.28 g, 0.163 mol) in water (20 ml) dropwise over 20 minutes, maintaining, the reaction temperature below O0C . The reaction mixture is stirred at 00C for 1 hour. The reaction mixture is added dropwise to a stirred solution of copper(l)chloride (19.4 g, 0.1956 mmol) in water (200 ml) over 45 minutes and the maximum temperature is kept at 210C. After 70 minutes at room temperature, the reaction mixture is poured slowly into stirring water and extracted with EtOAc. The combined organic layers are stirred with saturated sodium bicarbonate solution. The organic layer is separated, is washed with water, brine, dried over MgSO* After filtration the solvent is evaporated under reduced pressure to give a crude product which is purified by flash chromatography (gradient from isohexane to 47:3 isohexane:EtOAc) to give the titled compound as a white solid.

References: [1]Journal of the Chemical Society,1905,vol. 87,p. 1271.
[2]Patent: WO2007/144127,2007,A1 .Location in patent: Page/Page column 37.

6
[ 23218-93-1 ]
3-amino-2,4,6-tribromo-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Chemisches Zentralblatt,1914,vol. 85,p. 538.

7
[ 23218-93-1 ]
[ 98-88-4 ]
3-benzoylamino-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.
[2]Journal of Organic Chemistry USSR (English Translation),1985,p. 1390 - 1397.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1525 - 1533.
[3]Journal of Organic Chemistry USSR (English Translation),1989,vol. 25,p. 921 - 926.
    Zhurnal Organicheskoi Khimii,1989,vol. 25,p. 1023 - 1029.
[4]Journal of Organic Chemistry USSR (English Translation),1984,vol. 20,p. 1329 - 1334.
    Zhurnal Organicheskoi Khimii,1984,vol. 20,p. 1459 - 1465.
[5]Journal of the Chemical Society,1905,vol. 87,p. 1265.
[6]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.

8
[ 23218-93-1 ]
[ 75-36-5 ]
[ 14622-17-4 ]

References: [1]Journal of the Chemical Society,1905,vol. 87,p. 1265.

9
[ 618-32-6 ]
[ 23218-93-1 ]
3-benzoylamino-5-nitro-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrobromide [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 522 - 530.
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 583 - 593.
[2]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1290 - 1295.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1432 - 1439.

10
[ 34549-54-7 ]
[ 23218-93-1 ]
3-(3-Chloro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrobromide [ No CAS ]

11
[ 23218-93-1 ]
[ 13277-62-8 ]
3-Nitro-5-(3-nitro-benzoylamino)-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrobromide [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1290 - 1295.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1432 - 1439.
[2]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 522 - 530.
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 583 - 593.

12
[ 23218-93-1 ]
[ 1112-67-0 ]
C₁₆H₃₆N⁽¹⁺⁾*C₈H₈N₂O₄*Cl^(1-) [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 1825 - 1830.
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1993 - 1999.

13
[ 23218-93-1 ]
[ 28712-12-1 ]
[ 14622-17-4 ]
[ 35487-17-3 ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1981,vol. 17,p. 1730 - 1735.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 1938 - 1944.

14
[ 23218-93-1 ]
[ 49764-90-1 ]
3-(3,5-Dimethyl-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrobromide [ No CAS ]

15
[ 23218-93-1 ]
[ 100-39-0 ]
methyl 3-(benzylamino)-5-nitrobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45.2%	In N,N-dimethyl-formamide; at 120℃; for 0.333333h;Microwave irradiation;	Example 77 methyl 3-(benzylamino)-5-((3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4 yl)amino)benzoate a) methyl 3-(benzylamino)-5-nitrobenzoate. To a solution of methyl 3-amino-5- nitrobenzoate (500 mg, 2.55 mmol) in N,N-dimethylformamide (5 ml.) was added (bromomethyl)benzene (436 mg, 2.55 mmol). The reaction was heated in a microwave reactor at 120 C for 20 minutes. After cooling, the organic solvent was removed under reduced pressure. The resulting oil was purified by flash chromagraphy (silica gel, 0-100% ethyl acetate in hexanes) to afford methyl 3- (benzylamino)-5-nitrobenzoate (330 mg, 1.153 mmol, 45.2 % yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 3.86 (s, 3 H) 4.41 (d, J=5.81 Hz, 2 H) 7.23 - 7.29 (m, 1 H) 7.33 - 7.40 (m, 5 H) 7.56 (d, J=1 .77 Hz, 2 H) 7.78 (t, J=1.77 Hz, 1 H). LCMS (ES+) m/e 287 [M+H]+.
45.2%	In N,N-dimethyl-formamide; at 120℃; for 0.333333h;Microwave irradiation;	a) methyl 3-(benzylamino)-5-nitrobenzoate. To a solution of methyl 3-amino-5- nitrobenzoate (500 mg, 2.55 mmol) in N,N-dimethylformamide (5 mL) was added (bromomethyl)benzene (436 mg, 2.55 mmol). The reaction was heated in a microwave reactor at 120 C for 20 minutes. After cooling, the organic solvent was removed under reduced pressure. The resulting oil was purified by flash chromagraphy (silica gel, 0-100% ethyl acetate in hexanes) to afford methyl 3- (benzylamino)-5-nitrobenzoate (330 mg, 1.153 mmol, 45.2 % yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 3.86 (s, 3 H) 4.41 (d, J=5.81 Hz, 2 H) 7.23 - 7.29 (m, 1 H) 7.33 - 7.40 (m, 5 H) 7.56 (d, J=1 .77 Hz, 2 H) 7.78 (t, J=1.77 Hz, 1 H). LCMS (ES+) m/e 287 [M+H]+.

References: [1]Patent: WO2013/96151,2013,A1 .Location in patent: Page/Page column 156.
[2]Patent: WO2013/96153,2013,A1 .Location in patent: Page/Page column 75.
[3]Journal of Organic Chemistry USSR (English Translation),1981,p. 854 - 859.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 972 - 978.

16
[ 23218-93-1 ]
[ 618-46-2 ]
3-(3-Chloro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.
[2]Journal of Organic Chemistry USSR (English Translation),1985,p. 1390 - 1397.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1525 - 1533.
[3]Journal of Organic Chemistry USSR (English Translation),1989,vol. 25,p. 921 - 926.
    Zhurnal Organicheskoi Khimii,1989,vol. 25,p. 1023 - 1029.
[4]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 1825 - 1830.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1993 - 1999.
[5]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.

17
[ 23218-93-1 ]
[ 618-46-2 ]
3-(3-Chloro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

18
[ 23218-93-1 ]
[ 98-88-4 ]
3-benzoylamino-5-nitro-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

19
[ 23218-93-1 ]
[ 100-07-2 ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]
3-(4-Methoxy-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

20
[ 23218-93-1 ]
[ 100-07-2 ]
3-(4-Methoxy-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

21
[ 23218-93-1 ]
[ 766-80-3 ]
3-(3-Chloro-benzylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1981,p. 854 - 859.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 972 - 978.

22
[ 23218-93-1 ]
[ 6613-44-1 ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]
3-(3,5-Dimethyl-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

23
[ 23218-93-1 ]
[ 6613-44-1 ]
3-(3,5-Dimethyl-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

24
[ 23218-93-1 ]
[ 28188-41-2 ]
3-(3-Cyano-benzylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1981,p. 854 - 859.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 972 - 978.

25
[ 23218-93-1 ]
[ 3958-57-4 ]
3-Nitro-5-(3-nitro-benzylamino)-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1981,p. 854 - 859.
Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 972 - 978.

26
[ 23218-93-1 ]
[ 121-90-4 ]
3-Nitro-5-(3-nitro-benzoylamino)-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.
[2]Journal of Organic Chemistry USSR (English Translation),1985,p. 1390 - 1397.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1525 - 1533.
[3]Journal of Organic Chemistry USSR (English Translation),1989,vol. 25,p. 921 - 926.
    Zhurnal Organicheskoi Khimii,1989,vol. 25,p. 1023 - 1029.
[4]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.
[5]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 1825 - 1830.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 1993 - 1999.
[6]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 2341 - 2347.
    Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2559 - 2566.

27
[ 23218-93-1 ]
[ 121-90-4 ]
3-Nitro-5-(3-nitro-benzoylamino)-benzoic acid methyl ester [ No CAS ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

28
[ 23218-93-1 ]
[ 99-33-2 ]
3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]
3-(3,5-Dinitro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry USSR (English Translation),1986,vol. 22,p. 1702 - 1710.
Zhurnal Organicheskoi Khimii,1986,vol. 22,p. 1896 - 1904.

29
[ 23218-93-1 ]
[ 99-33-2 ]
3-(3,5-Dinitro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]

33
[ 7719-09-7 ]
[ 23218-93-1 ]
3-nitro-5-sulfinylamino-benzoic acid methyl ester [ No CAS ]

References: [1]Chemische Berichte,1895,vol. 28,p. 597.

34
[ 23218-93-1 ]
[ 7726-95-6 ]
[ 64-19-7 ]
3-amino-2,4,6-tribromo-5-nitro-benzoic acid methyl ester [ No CAS ]

References: [1]Chemisches Zentralblatt,1914,vol. 85,p. 538.

35
[ 23218-93-1 ]
[ 103-80-0 ]
[ 909401-93-0 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5080 - 5092.

36
[ 23218-93-1 ]
<i>N</i>-(3-amino-5-hydroxymethyl-phenyl)-2-phenyl-acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5080 - 5092.

37
[ 23218-93-1 ]
[ 909401-95-2 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5080 - 5092.

38
[ 23218-93-1 ]
methyl 3-amino-5-(2-phenylacetamido)benzoate [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5080 - 5092.

39
[ 23218-93-1 ]
3-nitro-5-phenylacetylamino-benzoic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 5080 - 5092.

40
[ 99-33-2 ]
[ 23218-93-1 ]

References: [1]Journal of Organic Chemistry,1980,vol. 45,p. 4992 - 4993.

41
[ 99-34-3 ]
[ 23218-93-1 ]

References: [1]Chemische Berichte,1895,vol. 28,p. 597.
[2]Tetrahedron,2016,vol. 72,p. 3809 - 3817.
[3]Patent: WO2017/106426,2017,A1 .

42
[ 23218-93-1 ]
[ 50826-03-4 ]

References: [1]Journal of the Chemical Society,1947,p. 82.

43
[ 23218-93-1 ]
[ 33224-18-9 ]

References: [1]Journal of the Chemical Society,1947,p. 82.

44
[ 23218-93-1 ]
[ 57369-97-8 ]

References: [1]Journal of the Chemical Society,1947,p. 82.

45
[ 1633-82-5 ]
[ 23218-93-1 ]
[ 632626-88-1 ]

Yield	Reaction Conditions	Operation in experiment
97%	With pyridine;dmap; In dichloromethane; for 40h;	To a solution of <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (45 g, 229 mmol, 1 equiv) in [CH2CI2] (450 ml) was added pyridine (18.5 [ML,] 229 mmol, [1] equiv), DMAP (100 mg, 0.8 [MMOL,] catalytic) and 3-chloropropanesulfonyl chloride (28 [ML,] 230 [MMOL).] The resulting mixture was stirred for [40] h then diluted with EtOAc. The organic phase was diluted with 2MN HCI. The resulting solid was filtered to give [3- (3-CHLORO-PROPANE-1-SULFONYLAMINO)-5-] nitro-benzoic acid methyl ester (23 g, 32%). The filtrate was separated and the organic phase was washed with saturated aqueous [NAHCO3] solution, dried over [MGS04] and concentrated in vacuo. The residue was triturated with EtOAc and iso-hexane to give a further 50 g (65%) of [3- (3-CHLORO-PROPANE-1-SULFONYLAMINO)-5-NITRO-BENZOIC] acid methyl ester, as a pale brown solid, which was used in the next step without further purification. LC/MS t = 3.11 min, [[MH]] = 335.
65%	With pyridine; 4-(N,N-dimethylamino)phenol; In dichloromethane; for 40h;	To a solution of <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (D1) (45 g, 229 mmol, 1 equiv) in CH2CI2 (450 mi) was added pyridine (18.5 ML, 229 mmol, 1 equiv), DMAP (100 mg, 0.8 mmol, catalytic) and 3-chloropropanesulfonyl chloride (28 ML, 230 MMOL, 1 equiv). The resulting mixture was stirred for 40 h then diluted with AcOEt. The organic phase was diluted with 2N aqueous HCI solution. The resulting solid was filtered to give 3- (3-chloro-propane-1- sulfonylamino)-5-nitro-benzoic acid methyl ester (23 g, 32%). The filtrate was separated and the organic phase was washed with saturated aqueous NAHC03 solution, dried over MGS04 and concentrated in vacuo. The residue was triturated with AcOEt and iso-hexane to give a further 50 g (65%) of 3- (3-CHLORO-PROPANE-L-SULFONYLAMINO)-5-NITRO-BENZOIC acid methyl ester (D14) as a pale brown solid. [M-H]-= 334.9, RT = 3.11 min

References: [1]Patent: WO2003/101959,2003,A1 .Location in patent: Page 143.
[2]Patent: WO2004/50619,2004,A1 .Location in patent: Page 21-22.

46
[ 67-56-1 ]
[ 618-84-8 ]
[ 23218-93-1 ]

Yield	Reaction Conditions	Operation in experiment
94%		b. Methyl-5-amino-3-nitrobenzoate.; 5-Amino-3-nitrobenzoic acid (18.5 g, 0.10 mol) was esterified in methanol (160 ml) by bubbling dry hydrogen chloride into the solution. After saturation, the mixture was stirred over night at ambient temperature. The mixture was then evaporated to a crystalline residue. This was taken up in methylene chloride and washed with diluted sodium hydrogen carbonate solution (5 %) until pH 7-8 in aqueous phase. The organic phase was separated, dried (MgSO4) and the solvent evaporated. Yield: 18.6 g (94 %).1H NMR (CDCI3) : 8.21 (t, 1 H, J 1.5 Hz), 4.19 (br. s, 2H), 3.96 (s, 3H).
91%		3-amino-5-nitro-benzoic acid (25 g; 0.14 mol) in 250 ml methanolic hydrogen chloride solution was heated at70 C for 3 hours. The mixture was concentrated in vacuo, diluted in ethyl acetate, washed with NaHCO3 solution andthe organic phase concentrated. 25 g (0.13 mmol; 91% yield) of 3-amino-5-nitro-benzoic acid methyl ester were obtained,as a yellow solid.
78%	With thionyl chloride; at 0 - 50℃; for 23h;	To a solution of 3-amino-5-nitro-benzoic acid (65 g, 357 mmol, 1 equiv) in MEOH (650 ml) at 0 C was added SOCI2 dropwise (39 ml, 536 mmol, 1.5 equiv). The resulting solution was allowed to warm to room temperature and stirred for 16 h. A further portion of SOCI2 (10 ml, 137 mmol, 0.4 equiv) was added dropwise and the solution was stirred at room temperature for 5 h, at 50 C for 2 h and then cooled to room temperature and concentrated in vacuo. The residue was dissolved in AcOEt and the organic phase washed with saturated aqueous NAHC03 solution, dried over MGS04 and concentrated in vacuo. The solid residue was triturated with ACOET/ISO-HEXANE to give 3-amino-5-nitro-benzoic acid methyl ester (D1) (55 g, 78%) as a pale yellow solid.

78%	With thionyl chloride; at 0 - 50℃; for 23h;	To a solution of 3-amino-5-nitro-benzoic acid (ex Avocado) (65 g, 357 [MMOL,] 1 equiv) in MeOH (650 ml) at 0 C was added [SOC12] dropwise (39 ml, 536 mmol, 1.5 equiv). The resulting solution was allowed to warm to room temperature and stirred for 16 h. A further portion of [SOC12] (10 [ML,] 137 mmol, 0.4 equiv) was added dropwise and the solution was stirred at room temperature for 5 h, at 50 C for 2 h and then cooled to room temperature and concentrated in vacuo. The residue was dissolved in EtOAc and the organic phase washed with saturated NaHCO3 solution, dried over [MGSO4] and concentrated in vacuo. The solid residue was triturated with EtOAc/iso-hexane to give the title compound (55 g, 78%).
88 mg	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 20℃;	Iron based nanomaterial (12.4 mg, 3.6%) was placed into an oven dried 4 mL microwave reaction vial containing a PTFE-coated magnetic stir bar. The reaction vial was closed with a rubber septum and 0.5 mL aqueous solution of 2 wt% TPGS-750-M was added via syringe. The mixture was stirred at RT for 1 mm. The septum was removed and NaBH4 (21 mg, 0.55 mmol) was slowly added to the mixture. (Caution- NaBH4 should be added very slowly, especially for large scale reactions). During addition of NaB H4, the reaction turned black with evolution of hydrogen gas. 3,5-Dinitrobenzoic acid (106 mg, 0.5 mmol, dispersed in 0.5 mL aqueous TPGS-750-M in advance) was added to the catalyst suspension via canula. The reaction vial was filled with argon and covered, and stirred at rt for 1 h, and monitored by TLC. After complete consumption of starting material (TLC), and the mixture was extracted with EtOAc (1 mL x 3), the combined organic extracts were concentrated under vacuum to obtain a yellowish solid (contains 5% over-reduced product). The resulting solid was placed into another oven dried 4 mL microwave reaction vial containing methanol (1 mL), EDC (114 mg, 0.6 mmol), and DMAP (1 mg, 0.01 mmol). The mixture was stirred at ft for 6 h. After reaction completion, the mixture was washed with dilute HC1 (1 M, 1 mL x 3), saturated NaHCO3 and then brine. The combined organic extracts were dried over anhydrous Na2SO4. Volatiles were removed under reduced pressure to obtain crude product that was purified by flash chromatography over silica gel with EtOAc/hexanes (15/85) to obtain pure 3-amino-5-nitrobenzoate (88 mg, 0.42 mmol, 84%). ?H NMR (500 MHz, CDC13) 8.20 (s, 1H), 7.66 (s, 1H), 7.62 (s, 1H), 3.95 (s, 3H); ?3C NMR (126 MHz, CDC13) 165.28, 149.28,147.32, 132.43, 121.21, 114.25, 112.83, 52.66; GC-MS, mlz: 196 [Mj.

References: [1]Organic Letters,2013,vol. 15,p. 4442 - 4445.
[2]Patent: WO2007/29587,2007,A1 .Location in patent: Page/Page column 35.
[3]Patent: WO2007/55580,2007,A1 .Location in patent: Page/Page column 16.
[4]Patent: EP1953163,2008,A1 .Location in patent: Page/Page column 12.
[5]Patent: WO2004/50619,2004,A1 .Location in patent: Page 16.
[6]Patent: WO2003/101959,2003,A1 .Location in patent: Page 142-143.
[7]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1011 - 1016.
[8]Journal of Medicinal Chemistry,2008,vol. 51,p. 3313 - 3317.
[9]Patent: WO2017/106426,2017,A1 .Location in patent: Paragraph 0077; 0078.

47
[ 23218-93-1 ]
[ 4635-59-0 ]
[ 706791-78-8 ]

Yield	Reaction Conditions	Operation in experiment
96%	With triethylamine; In dichloromethane; at 20℃; for 0.833333h;	To a solution of <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (D1) (38 g, 194 mmol, 1 equiv) in CH2CI2 (350 ML) was added NEt3 (32 ml, 230 mmol, 1.2 equiv) followed by 4-chlorobutyryl chloride (24.7 MI, 220 mmol, 1.13 equiv) dropwise over 20 mn. The resulting mixture was allowed to warm to room temperature and stirred for 30 min. The organic phase was then washed with 2N aqueous HCI solution, dried over MGS04 and concentrated in vacuo. The residue was triturated with iso-hexane and ET20 to give 3- (4-CHLORO-BUTANOYLAMINO)-5-NITRO- benzoic acid methyl ester D2 (56 g, 96%) as a brown solid.

References: [1]Patent: WO2004/50619,2004,A1 .Location in patent: Page 17.
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1011 - 1016.

48
[ 1575-61-7 ]
[ 23218-93-1 ]
[ 706791-79-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With triethylamine; In dichloromethane; at 20℃; for 1h;	5-Chlorovaleryl chloride (2.64 g, 17 mmol, 1.1 equiv) in CH2CI2 (5 ML) was added over 2 min to a stirred solution of <strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (D1) (3 g, 15.3 mmol, 1 equiv) and NEt3 (2.6 ml, 18 mmol, 1.2 equiv) in CH2CI2 (30 ML). The resulting mixture was stirred for 1 h at room temperature then washed with 2N aqueous HCI solution, dried over MGS04 and concentrated in vacuo. The residue was triturated with CH2CI2 TO give 3- (5-Chloro- pentanoylamino)-5-nitro-benzoic acid methyl ester D3 (6g, 112%) as a brown oil.

References: [1]Patent: WO2004/50619,2004,A1 .Location in patent: Page 17.

49
[ 23218-93-1 ]
[ 124-63-0 ]
[ 695216-00-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	With pyridine; In dichloromethane; at 0 - 20℃;	<strong>[23218-93-1]3-amino-5-nitro-benzoic acid methyl ester</strong> (25 g; 0.13 mol) was dissolved in dichloromethane (300 ml) andtreated at 0 C with 11 ml of pyridine. Methanesulfonylchloride (11 ml; 0.14 mol) was added and the reaction mixturewas stirred overnight at room temperature. Water was added and the precipitate filtered and washed with dichloromethane/diethylether. 32 g (0.11 mmol; 89% yield) of 3-methylsulfonylamino-5-nitro-benzoic acid methyl ester were obtained as a solid.

References: [1]Patent: WO2007/29587,2007,A1 .Location in patent: Page/Page column 35.
[2]Patent: EP1953163,2008,A1 .Location in patent: Page/Page column 12.

50
[ 75-44-5 ]
[ 23218-93-1 ]
[ 936719-22-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	In ethyl acetate; toluene; at 20℃; for 2h;Heating / reflux;	c. delta-Nitro-S-carboxymethylphenylisocvanate.; Methyl-5-amino-3-nitrobenzoate (5.07 g, 25.9 mmol) was dissolved in ethyl acetate(75 ml). To this solution at ambient temperature was added dropwise a solution of <n="18"/>phosgene in toluene ( 75 ml, 1.93 M ) with efficient stirring. The mixture was heated slowly to distil off the solvents. When more than 50 % of the solvent mixture was distilled off, the temperature of the residue was decreased to ? 50C. Then a new portion of phosgene in toluene (75 ml, 1.93 M) was added and the mixture was again heated slowly to distil off the solvents (110-1200C). This operation took about 2h.The last traces of solvents were then distilled off by help of a slight vacuo (200 torr).The resulting oily residue was taken up in dry ether (100 ml), the solution filtered and the solvent evaporated to give a white to yellow crystalline residue. Yield: 5.5 g (96%).IR : 2256.5 (N=C=O str.), No N-H stretching could be detected.1H NMR (CDCI3): 8.65 (t, 1H, J= 1.5 Hz)1 8.11 (t, 1 H1 J=1 ,5 Hz), 8.08 (t, 1 H,J=1.5 Hz), 3.96 (s, 3H).The product was used directly in next step.

References: [1]Patent: WO2007/55580,2007,A1 .Location in patent: Page/Page column 16-17.

51
[ 1633-84-7 ]
[ 23218-93-1 ]
[ 1031361-60-0 ]

References: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 3313 - 3317.

52
[ 23218-93-1 ]
[ 1354566-92-9 ]

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 169 - 196.

53
[ 23218-93-1 ]
[ 1354567-04-6 ]

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 169 - 196.

54
[ 23218-93-1 ]
[ 1354567-40-0 ]

References: [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 169 - 196.

Historical Records

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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[ 23218-93-1 ]

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H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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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CAS No.: 23218-93-1

{[proInfo.proName]}

CAS No.: 23218-93-1

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[ 23218-93-1 ] Synthesis Path-Downstream 1~54

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[ 23218-93-1 ]

Aryls

Esters

Amines

Nitroes

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{[proInfo.proName]}

CAS No.: 23218-93-1

{[proInfo.proName]}

CAS No.: 23218-93-1

Alternative Products

Product Details of [ 23218-93-1 ]

Safety of [ 23218-93-1 ]

Computational Chemistry of [ 23218-93-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 23218-93-1 ]

[ 23218-93-1 ] Synthesis Path-Downstream 1~54

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 23218-93-1 ]

Aryls

Esters

Amines

Nitroes

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
[ 23218-93-1 ]