2217-65-4|2,2'-Oxybis(nitrobenzene)| Ambeed

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Structure of 2,2'-Oxybis(nitrobenzene)
CAS No.: 2217-65-4

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Quality Control of [ 2217-65-4 ] Purity: 95% SDS Specification

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Product Details of [ 2217-65-4 ]

CAS No. :	2217-65-4
Formula :	C₁₂H₈N₂O₅
M.W :	260.20
SMILES Code :	O=[N+](C1=CC=CC=C1OC2=CC=CC=C2[N+]([O-])=O)[O-]
MDL No. :	MFCD00033880
InChI Key :	XVIRIXVOLLJIPF-UHFFFAOYSA-N
Pubchem ID :	1809671

Safety of [ 2217-65-4 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H315-H319-H228
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313
Class:	4.1
UN#:	1325
Packing Group:	Ⅱ

Computational Chemistry of [ 2217-65-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	19
Num. arom. heavy atoms	12
Fraction Csp3	0.0
Num. rotatable bonds	4
Num. H-bond acceptors	5.0
Num. H-bond donors	0.0
Molar Refractivity	70.6
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	100.87 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.7
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	3.11
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.3
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.	2.0
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	-1.34
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.75

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.62
Solubility	0.063 mg/ml ; 0.000242 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.	-4.9
Solubility	0.0033 mg/ml ; 0.0000127 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	-3.42
Solubility	0.0992 mg/ml ; 0.000381 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	Yes
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	Yes
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.	-5.68 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	0.0
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	2.0 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<0.0
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)	2.53

Application In Synthesis of [ 2217-65-4 ]

* 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 [ 2217-65-4 ]

[ 2217-65-4 ] Synthesis Path-Downstream 1~35

1
[ 2217-65-4 ]
[ 24878-25-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogenchloride; iron; In water; for 24h;Reflux;	General procedure: A suspension of iron powder and HCl in water was stirred and refluxed for 25 min. Then, the corresponding dinitro compound was added to this hot suspension and the mixture was refluxed for 24 h. The mixture was allowed to reach room temperature and hydrolyzed with 20 mL of NaOH 2.5 M and, extracted with chloroform (2 20 mL). The organic phase was dried with Na2SO4 and evaporated to yield the diamino compounds as solids.

References: [1]Journal of Organic Chemistry,2018,vol. 83,p. 14882 - 14893.
[2]Tetrahedron,1995,vol. 51,p. 579 - 590.
[3]European Journal of Organic Chemistry,2021,vol. 2021,p. 5248 - 5261.
[4]Polyhedron,2015,vol. 90,p. 165 - 174.
[5]Synthesis,1996,p. 930 - 940.
[6]Journal of Organic Chemistry,1994,vol. 59,p. 7306 - 7315.
[7]Zeitschrift fur Anorganische und Allgemeine Chemie,2015,vol. 641,p. 128 - 135.
[8]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 1077,1079.
Chem.Abstr.,1956,p. 5618.
[9]Chemische Berichte,1897,vol. 30,p. 738.
[10]Journal of Organic Chemistry,1961,vol. 26,p. 1901 - 1907.
[11]Journal of Organic Chemistry,1962,vol. 27,p. 4098 - 4101.
[12]Angewandte Chemie,1993,vol. 105,p. 1254 - 1256.
[13]Journal of Molecular Structure,2003,vol. 645,p. 51 - 59.

2
[ 2217-65-4 ]
[ 91973-79-4 ]

References: [1]Journal of the Chemical Society,1934,p. 716,719.
[2]Journal of the Chemical Society,1934,p. 716,719.
[3]Journal of the Chemical Society,1934,p. 716,719.

3
[ 1124-31-8 ]
[ 88-73-3 ]
[ 2217-65-4 ]

References: [1]Journal of the Chemical Society,1934,p. 716,719.

4
[ 824-38-4 ]
[ 88-73-3 ]
[ 2217-65-4 ]

References: [1]Chemische Berichte,1896,vol. 29,p. 2084.
Chemische Berichte,1897,vol. 30,p. 738 Anm. 2.
[2]Journal of Organic Chemistry,1962,vol. 27,p. 4098 - 4101.

5
[ 528-29-0 ]
[ 2217-65-4 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1904,vol. 23,p. 32.

6
[ 2217-65-4 ]
[ 257-09-0 ]

References: [1]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 379 - 393.
[2]Journal of the American Chemical Society,1962,vol. 84,p. 1020 - 1026.
[3]Collection of Czechoslovak Chemical Communications,1983,vol. 48,p. 379 - 393.

7
[ 27122-72-1 ]
[ 2217-65-4 ]

References: [1]Journal of the American Chemical Society,1976,vol. 98,p. 4143 - 4149.

8
[ 101-84-8 ]
[ 2217-65-4 ]
[ 101-63-3 ]
[ 5950-83-4 ]

References: [1]Journal of Organic Chemistry,1981,vol. 46,p. 3056 - 3060.

9
[ 1874-23-3 ]
[ 824-38-4 ]
[ 2217-65-4 ]

References: [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1241 - 1244.

10
[ 2217-65-4 ]
[ 54381-11-2 ]

References: [1]Australian Journal of Chemistry,1988,vol. 41,p. 995 - 1001.
[2]Journal of the American Chemical Society,1962,vol. 84,p. 1020 - 1026.

11
[ 81420-42-0 ]
[ 2217-65-4 ]
[ 124-38-9 ]

References: [1]Tetrahedron Letters,1982,vol. 23,p. 4311 - 4314.

12
[ 95-56-7 ]
[ 1493-27-2 ]
[ 2217-65-4 ]

References: [1]Australian Journal of Chemistry,1988,vol. 41,p. 995 - 1001.

13
[ 298-14-6 ]
[ 1493-27-2 ]
[ 2217-65-4 ]

References: [1]Journal of Organic Chemistry,1984,vol. 49,p. 1122 - 1125.
[2]Journal of Organic Chemistry,1984,vol. 49,p. 1122 - 1125.

14
[ 1493-27-2 ]
[ 2217-65-4 ]

Yield	Reaction Conditions	Operation in experiment
77%	With tributylphosphine; palladium diacetate; In 5,5-dimethyl-1,3-cyclohexadiene; for 24h;Reflux; Inert atmosphere;	General procedure: A mixture of fluorobenzene (1.0 mmol), PBu3 (2.0 mmol), Pd(OAc)2 (2 mol%), K2CO3/ZrO2 (1.5 equiv., based on K2CO3, 2.070 g) in xylene (10 mL) was stirred at reflux under nitrogen for 24 h or according to the TLC. On completion, the resulting mixture was filtered and washed with DCM. The combined organic solvent layers were separated, the solvent evaporated and the product purified by column chromatography with dichloromethane/n-hexane (1:1-1:2) as the eluent to provide the corresponding product 2.

References: [1]Journal of the Chemical Society. Perkin transactions II,1992,p. 377 - 382.
[2]Chemistry - An Asian Journal,2015,vol. 10,p. 468 - 473.
[3]Journal of Chemical Research,2016,vol. 40,p. 691 - 693.
[4]Journal of Organic Chemistry,2018,vol. 83,p. 14882 - 14893.

15
[ 151-50-8 ]
[ 528-29-0 ]
[ 2217-65-4 ]
[ 28177-79-9 ]
[ 88-75-5 ]

References: [1]Journal of Chemical Research, Miniprint,1991,p. 738 - 762.

16
[ 88-75-5 ]
[ 2217-65-4 ]

References: [1]Synthetic Communications,1987,vol. 17,p. 1667 - 1672.

17
[ 2217-65-4 ]
[ 91392-05-1 ]

References: [1]Journal of the American Chemical Society,1962,vol. 84,p. 1020 - 1026.

18
[ 81420-42-0 ]
[ 2217-65-4 ]

References: [1]Angewandte Chemie,1970,vol. 82,p. 79 - 80.

19
[ 2217-65-4 ]
[ 108-24-7 ]
[ 94029-56-8 ]

References: [1]Journal of Organic Chemistry,1962,vol. 27,p. 4098 - 4101.

20
[ 1493-27-2 ]
[ 88-75-5 ]
[ 2217-65-4 ]

References: [1]Synthesis,1996,p. 930 - 940.
[2]European Journal of Organic Chemistry,2021,vol. 2021,p. 5248 - 5261.
[3]Zeitschrift fur Anorganische und Allgemeine Chemie,2015,vol. 641,p. 128 - 135.

21
[ 88-73-3 ]
[ 88-75-5 ]
[ 2217-65-4 ]