68502-46-5|Methyl 4-(benzylamino)-3-nitrobenzoate| Ambeed

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Quality Control of [ 68502-46-5 ] Purity: 96% SDS Specification

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Product Details of [ 68502-46-5 ]

CAS No. :	68502-46-5
Formula :	C₁₅H₁₄N₂O₄
M.W :	286.28
SMILES Code :	O=C(OC)C1=CC=C(NCC2=CC=CC=C2)C([N+]([O-])=O)=C1
MDL No. :	MFCD09862452
InChI Key :	BNMKQLDYASAJKI-UHFFFAOYSA-N
Pubchem ID :	12064511

Safety of [ 68502-46-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Application In Synthesis of [ 68502-46-5 ]

* 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 [ 68502-46-5 ]

[ 68502-46-5 ] Synthesis Path-Downstream 1~35

1
[ 68502-46-5 ]
[ 68502-22-7 ]

Yield	Reaction Conditions	Operation in experiment
99%	With palladium 10% on activated carbon; hydrogen; In methanol; ethyl acetate; for 1h;	The compound (1.8g, 6.3mmol) obtained from Preparation Example 125-1 was dissolved in a mixed solution of ethyl acetate and methanol (2/1, 100ml), and 10% palladium/carbon (200mg) was added. The mixture was stirred for 1 hour under hydrogen gas. After completion of the reaction, the mixture was filtered with Celite, and the filtrate was distilled under reduced pressure and separated by column chromatography to obtain the title compound (1.6g, 99%).[1451] NMR:1H-NMR(400HMz, CDCl3); δ 7.55 (dd, 1H), 7.42 (d, 1H), 7.35 (m, 4), 7.28 (m, 1H), 6.62 (d, 1H), 4.39 (d, 2H), 4.31 (brs, 1H), 3.80 (s, 3H), 3.27 (brs, 2H)
	With hydrogen; palladium(II) hydroxide; In methanol; at 20℃; for 5h;	General procedure: Intermediate of 3 (5g), 160mL of ethanol, and Pd hydroxid (1.6g) was stirred under atmosphere of hydrogen gas for 5h. The mixture was filtered through nylon and concentrated to give 3.9g of 4 as a brown liquid.

References: [1]Patent: WO2014/73904,2014,A1 .Location in patent: Paragraph 1448-1451.
[2]Il Farmaco,1996,vol. 51,p. 53 - 58.
[3]Il Farmaco,1998,vol. 53,p. 415 - 420.
[4]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 1587 - 1597.
[5]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.
[6]ACS Combinatorial Science,2016,vol. 18,p. 162 - 169.
[7]European Journal of Medicinal Chemistry,2015,vol. 92,p. 427 - 438.
[8]ACS Combinatorial Science,2017,vol. 19,p. 271 - 275.
[9]Patent: DD137939,1979,U .
Chem.Abstr.,1979,vol. 90.
Chem.Abstr.,1979,vol. 90.
[10]Chemical Biology and Drug Design,2019,vol. 93,p. 617 - 627.
[11]Journal of Medicinal Chemistry,2021,vol. 64,p. 14664 - 14701.

2
[ 14719-83-6 ]
[ 100-46-9 ]
[ 68502-46-5 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 70℃; for 8h;	General procedure: To a solution of methyl-4-chloro-3-nitrobenzoate (8.6g, 0.04mol) in DMSO (60mL) was added 0.08mol 4-methylaniline (or benzylamine in DMF). The reaction was heated to 70C and stirred for 8h. The reaction was cooled to 22C and poured into water (1000mL). a precipitate formed, which was collected by filtration and washed with cold water to afford the product (9.4g, 82%) as an orange solid. 3-nitro-4-phenylaminobenzoic acid methyl ester.

References: [1]Il Farmaco,1996,vol. 51,p. 53 - 58.
[2]Synthetic Communications,2003,vol. 33,p. 2899 - 2906.
[3]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 1587 - 1597.
[4]European Journal of Medicinal Chemistry,2015,vol. 92,p. 427 - 438.

3
[ 67-56-1 ]
[ 453-71-4 ]
[ 100-46-9 ]
[ 68502-46-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1537 - 1540.

4
[ 3987-92-6 ]
[ 100-39-0 ]
[ 68502-46-5 ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.

5
[ 68502-46-5 ]
[ 928850-27-5 ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.

6
[ 68502-46-5 ]
methyl 4-(benzylamino)-3-guanidinobenzoate trifluoroacetate [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.

7
[ 68502-46-5 ]
C₁₅H₁₆N₄O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.

8
[ 1588-83-6 ]
[ 68502-46-5 ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 2106 - 2119.

9
[ 68502-46-5 ]
[ 848819-91-0 ]

References: [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 1587 - 1597.

10
[ 68502-46-5 ]
1-benzyl-2-[(3-dimethylamino-propylcarbamoyl)-methyl]-1<i>H</i>-benzoimidazole-5-carboxylic acid methyl ester; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 1587 - 1597.

11
[ 96-99-1 ]
[ 68502-46-5 ]

References: [1]Bioorganic and Medicinal Chemistry,2005,vol. 13,p. 1587 - 1597.

12
[ 68502-46-5 ]
[ 66315-38-6 ]