1247885-40-0|2,3-Difluoro-5-nitrobenzonitrile| Ambeed

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Quality Control of [ 1247885-40-0 ] Purity: 97% SDS Specification

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Product Details of [ 1247885-40-0 ]

CAS No. :	1247885-40-0
Formula :	C₇H₂F₂N₂O₂
M.W :	184.10
SMILES Code :	N#CC1=CC([N+]([O-])=O)=CC(F)=C1F
MDL No. :	MFCD24038781
InChI Key :	SREQFLXKAOEIEW-UHFFFAOYSA-N
Pubchem ID :	58077015

Safety of [ 1247885-40-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 1247885-40-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	5.0
Num. H-bond donors	0.0
Molar Refractivity	39.89
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	69.61 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.03
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	1.67
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.59
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.	1.13
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	0.53
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.39

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.31
Solubility	0.904 mg/ml ; 0.00491 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.	-2.75
Solubility	0.33 mg/ml ; 0.00179 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	-2.42
Solubility	0.695 mg/ml ; 0.00378 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	Yes
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.	-6.24 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	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<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)	2.07

Application In Synthesis of [ 1247885-40-0 ]

* 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 [ 1247885-40-0 ]

[ 1247885-40-0 ] Synthesis Path-Downstream 1~11

1
[ 21524-39-0 ]
[ 1247885-40-0 ]

Yield	Reaction Conditions	Operation in experiment
13%	With sulfuric acid; potassium nitrate; at 0℃; for 3.0h;Inert atmosphere;	2,3-difluoro-5-nitrobenzonitrile (0272) At 0 C., to a solution of 2,3-difluorobenzonitrile (20.8 g, 149.82 mmol) in sulfuric acid (100 mL) was added potassium nitrate (30.3 g, 299.59 mmol) in portions over 1 h period. The resulting solution was kept stirring for 2 h at 0 C. and then ice water (500 mL) was added. The resulting mixture was extracted with ethyl acetate (300 mL×3). The organic phases were combined, washed with brine and dried over sodium sulfate. The solvent was removed under reduced pressure and the residue was purified by flash chromatography eluting with ethyl acetate in hexane (0% to 10% gradient) to yield 2,3-difluoro-5-nitrobenzonitrile as brown solid (3.6 g, 13%).
11%	With sulfuric acid; potassium nitrate; at 0℃; for 2.0h;	Potassium nitrate (404 mg, 4.0 mmol) to a solution of 2,3- difluorobenzonitrile (278 mg, 2.0 mmol) in sulfuric acid (2 mL) at 00C. After stirring at 00C for 2 h the reaction was quenched with ice water (5 mL). The mixture was extracted with ethyl acetate (3x10 mL). The organic layer was dried and concentrated to give the crude product which was purified by silica gel (PE : EA = 40 : 1) to give the title compound as a yellow solid. (40 mg, 11%). 1H NMR (400 MHz, CDCl3): delta 8. 25-8.22 (m, IH), 7.69-7.63 (m, IH). LC/MS: m/e = 185 (M+H)+.

References: [1]Patent: US2016/376283,2016,A1 .Location in patent: Paragraph 0271; 0272.
[2]Patent: WO2010/114971,2010,A1 .Location in patent: Page/Page column 236-237.

2
[ 1247885-40-0 ]
[ 1247885-41-1 ]

Yield	Reaction Conditions	Operation in experiment
86%	With iron; acetic acid; In acetonitrile; at 20℃; for 2.0h;Inert atmosphere;	5-amino-2,3-difluorobenzonitrile (0273) To a solution of <strong>[1247885-40-0]2,3-difluoro-5-nitrobenzonitrile</strong> (920 mg, 5.00 mmol) in acetonitrile (25 mL) was added iron powder (1.96 g, 35.10 mmol) and acetic acid (6.0 g, 99.91 mmol). The resulting mixture was stirred for 2 h at room temperature and the solid that formed in the reaction mixture were removed by filtration. The filtrate was diluted with water (100 mL) and the pH value of the mixture was adjusted to 8 with saturated sodium bicarbonate solution. The resulting mixture was extracted with ethyl acetate (150 mL×2) and the organic phases were combined, washed with brine and dried over sodium sulfate. The solvent was removed under reduced pressure and the residue was purified by a neutral alumina column with ethyl acetate in hexane (0% to 65% gradient) to yield 5-amino-2,3-difluorobenzonitrile as yellow solid (660 mg, 86%).
48%	With iron; acetic acid; In acetonitrile; at 0 - 20℃;	A solution of <strong>[1247885-40-0]2,3-difluoro-5-nitrobenzonitrile</strong> (35 mg, 0.19 mmol) in acetonitrile (2 mL) was cooled to 00C. Acetic acid (228 mg, 3.80 mmol) and iron filings (75 mg, 1.33 mmol) were added, and the mixture was stirred at room temperature for 2 h. The reaction mixture was filtered and the filtrate was concentrated to give the crude product which was purified by prep-TLC (PE : EA = 2 : 1) to give the title compound as a yellow solid. (14 mg, 48%); LC/MS: m/e = 155 (M+H)+.

References: [1]Patent: US2016/376283,2016,A1 .Location in patent: Paragraph 0271; 0273.
[2]Patent: WO2010/114971,2010,A1 .Location in patent: Page/Page column 237.

3
[ 1247885-40-0 ]
4-(7-(3-cyano-4,5-difluorophenyl)furo[3,2-b]pyridin-2-yl)-N,N-dimethylbenzamide [ No CAS ]