791098-84-5|(R)-1-(2,4-Difluorophenyl)ethanamine| Ambeed

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Quality Control of [ 791098-84-5 ] Purity: 96% SDS Specification

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Product Details of [ 791098-84-5 ]

CAS No. :	791098-84-5
Formula :	C₈H₉F₂N
M.W :	157.16
SMILES Code :	C[C@@H](N)C1=CC=C(F)C=C1F
MDL No. :	MFCD06761833
InChI Key :	VBPKWFKAYDHOQW-RXMQYKEDSA-N
Pubchem ID :	2543248

Safety of [ 791098-84-5 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H227-H314
Precautionary Statements:	P210-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P370+P378-P362+P364-P403+P233-P501
Class:	8
UN#:	2735
Packing Group:	Ⅲ

Computational Chemistry of [ 791098-84-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	38.84
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.02 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.01
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	1.38
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.5
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.	2.72
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	2.43
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.21

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.02
Solubility	1.5 mg/ml ; 0.00952 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.	-1.53
Solubility	4.64 mg/ml ; 0.0295 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-3.02
Solubility	0.15 mg/ml ; 0.000957 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	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	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.	-6.28 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	2.0
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	0.0 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)	1.75

Application In Synthesis of [ 791098-84-5 ]

* 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 [ 791098-84-5 ]

[ 791098-84-5 ] Synthesis Path-Downstream 1~23

1
[ 108-31-6 ]
[ 791098-84-5 ]
[ 1067912-51-9 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; at 20.0℃;	Step D: 3-?-(f?)-(2,4-Difluoro-phenyl)-ethylcarbamovn-acrylic acid. A suitable quantity of the free base of <strong>[791098-84-5](R)-1-(2,4-difluoro-phenyl)-ethylamine</strong> was obtained by dissolving the corresponding HCI salt in water, basifying with NaOH, and extracting with DCM. To a solution of maleic anhydride (5.0 g, 50 mmol) in acetic acid (50 mL) was added <strong>[791098-84-5](R)-1-(2,4-difluoro-phenyl)-ethylamine</strong> (7.86 g, 50 mmol). The mixture was allowed to stir overnight then was partially concentrated and poured into 0.5 N HCI (300 mL). The resulting white solid was collected by suction filtration, washed with water, and dried to provide 11 .12 g (87%) of the pure acid. 1H NMR (CD3OD): 7.46-7.36 (m,I H), 6.98-6.90 (m, 2H), 6.47 (d, J = 12.6, 1 H), 6.25 (d, J = 12.6, 1 H), 5.27 (q, J = 7.0, 1 H), 1.50 (d, J = 7.0, 3H).

References: [1]Patent: WO2008/124518,2008,A1 .Location in patent: Page/Page column 23.

2
(R)-1-(2,4-difluorophenyl)ethanamine hydrochloride [ No CAS ]
[ 791098-84-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; water; at 20.0℃;	Step D: 3-?-(f?)-(2,4-Difluoro-phenyl)-ethylcarbamovn-acrylic acid. A suitable quantity of the free base of (R)-1-(2,4-difluoro-phenyl)-ethylamine was obtained by dissolving the corresponding HCI salt in water, basifying with NaOH, and extracting with DCM. To a solution of maleic anhydride (5.0 g, 50 mmol) in acetic acid (50 mL) was added (R)-1-(2,4-difluoro-phenyl)-ethylamine (7.86 g, 50 mmol). The mixture was allowed to stir overnight then was partially concentrated and poured into 0.5 N HCI (300 mL). The resulting white solid was collected by suction filtration, washed with water, and dried to provide 11 .12 g (87%) of the pure acid. 1H NMR (CD3OD): 7.46-7.36 (m,I H), 6.98-6.90 (m, 2H), 6.47 (d, J = 12.6, 1 H), 6.25 (d, J = 12.6, 1 H), 5.27 (q, J = 7.0, 1 H), 1.50 (d, J = 7.0, 3H).

References: [1]Patent: WO2008/124518,2008,A1 .Location in patent: Page/Page column 23.

3
[ 791098-84-5 ]
[ 70097-69-7 ]
[ 1191908-12-9 ]

Yield	Reaction Conditions	Operation in experiment
		Example 21 5-chloro-1-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-imino-1,2-dihydropyridine-3-carboxamide hydrochloride 2-Cyano-2-(3,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetamide (2.49 g), <strong>[791098-84-5](1R)-1-(2,4-difluorophenyl)ethanamine</strong> (2.0 g) and potassium carbonate (2.2 g) were stirred in ethanol (30 ml) at 70C for 18 hr. The reaction mixture was quenched with 1N sodium hydroxide solution, and extracted with ethyl acetate. The organic layer was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure. The residue was purified by basic silica gel column chromatography (ethyl acetate). The obtained residue was dissolved in methanol, 4N hydrogen chloride-ethyl acetate solution (3 ml) was added, and the mixture was crystallized from ethyl acetate. The precipitated crystals were collected by filtration and recrystallized to give the title compound (2.35 g). 1H NMR (300 MHz, DMSO-d6) delta ppm 1.87 (3 H, d, J=6.59 Hz), 6.33 (1 H, s), 7.22-7.44 (2 H, m), 7.70-7.84 (1 H, m), 8.19 (1 H, d, J=2.26 Hz), 8.25 (1 H, s), 8.53-8.61 (1 H, m), 8.69 (1 H, s), 9.93 (2 H, s). [alpha]20D= +153.6 (c 0.43, MeOH).

References: [1]Patent: EP2269989,2011,A1 .Location in patent: Page/Page column 43-44.

4
[ 791098-84-5 ]
[ 1616340-91-0 ]
C₃₂H₃₃F₂N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 20.0℃; for 2.0h;	Example 43 Preparation of Compound 43 ( 12aR)-N-((R)- 1 -(2,4-difluorophenyl)ethyl)-7-hydroxy-6,8-dioxo- 1 ,2,3 , ,6,8,12,12a- octahydro-l ,4-methanodipyrido[I ,2-a:r,2'-d]pyrazine-9-carboxarnide Step 1 A 100-mL round bottom flask was charged with reactant 41~G (0.14 g, 0.37 rnmol), (R.)-l-(2,4-difluorophenyl)ethanamine (0.12 g, 0.74 rnmol), N,N- diisopropylethyl amine (0.24 g, 1 .84 rnmol) and HATU (0.28 g, 0.74 rnmol) and were dissolved in DCM (5 mL). The reaction mixture was stirred at room temperature for 2 hours. The mixture was diluted with EA (100 mL) and washed with saturated NaHC03 (2x), saturated NH4C (2x) and dried over Na2S04. After concentration, the cmde was purified by column chromatography on silica gel with hexane-EtOAc to afford compound 43-A. LCMS~ESI+ (m/z): [M+R calculated for 520; found: 520.

References: [1]Patent: WO2014/100323,2014,A1 .Location in patent: Page/Page column 101-102.

5
[ 791098-84-5 ]
[ 1398582-93-8 ]