2840-44-0|7-Fluoro-3,4-dihydronaphthalen-1(2H)-one| Ambeed

CAS No. :	2840-44-0
Formula :	C₁₀H₉FO
M.W :	164.18
SMILES Code :	FC1=CC=C2C(=C1)C(CCC2)=O
MDL No. :	MFCD07375433
InChI Key :	UCBYBFAJSWCTLG-UHFFFAOYSA-N
Pubchem ID :	10374764

Safety of [ 2840-44-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H412
Precautionary Statements:	P273

Computational Chemistry of [ 2840-44-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.3
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	44.25
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	17.07 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.96
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	2.12
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.76
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.	2.42
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	3.42
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.54

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.56
Solubility	0.449 mg/ml ; 0.00273 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.	-2.11
Solubility	1.28 mg/ml ; 0.00777 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	-3.67
Solubility	0.0355 mg/ml ; 0.000216 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.	-5.8 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 [ 2840-44-0 ]

* 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 [ 2840-44-0 ]

[ 2840-44-0 ] Synthesis Path-Downstream 1~54

1
[ 589-06-0 ]
[ 2840-44-0 ]

Yield	Reaction Conditions	Operation in experiment
13.07g (63%)	With PPA;	a. 7-Fluoro-1-tetralone A stirred mixture of 4-(p-fluorophenyl) butanoic acid (23g; 0.126 mole) and 85% polyphosphoric acid (200g) was heated at 100 C for 4 hrs., cooled, and poured onto ice-water (800g). After thorough stirring the precipitated tetralone was filtered off, washed well with water, and recrystallized from ethanol to give 13.07g (63%) of material of m.p. 56-57 C. (Found; C, 73.31; H, 5.72; C10 H9 FO requires; C, 73.13; H, 5.53%).

References: [1]Synthetic Communications,2004,vol. 34,p. 3751 - 3762.
[2]Chemistry Letters,2008,vol. 37,p. 320 - 321.
[3]Tetrahedron Letters,2003,vol. 44,p. 4007 - 4010.
[4]Synthetic Communications,1991,vol. 21,p. 981 - 987.
[5]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[6]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[7]Canadian Journal of Chemistry,1970,vol. 48,p. 1842 - 1849.
[8]Journal of Medicinal Chemistry,1977,vol. 20,p. 1059 - 1064.
[9]Journal of Organic Chemistry,1980,vol. 45,p. 348 - 349.
[10]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.
[11]Patent: US4014907,1977,A .
[12]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 1672 - 1683.
[13]Organic Letters,2019,vol. 21,p. 7179 - 7183.

2
[ 108-86-1 ]
[ 2840-44-0 ]
[ 2840-38-2 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

3
[ 2840-44-0 ]
phenylmagnesium bromide [ No CAS ]
[ 2840-41-7 ]

References: [1]Canadian Journal of Chemistry,1970,vol. 48,p. 1842 - 1849.

4
[ 2840-44-0 ]
[ 2840-40-6 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[2]Organic Letters,2019,vol. 21,p. 7179 - 7183.

5
[ 2840-44-0 ]
[ 3132-92-1 ]

References: [1]Catalysis science and technology,2019,vol. 9,p. 3337 - 3341.
[2]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[3]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.

6
[ 133188-66-6 ]
[ 2840-44-0 ]

Yield	Reaction Conditions	Operation in experiment
	aluminium trichloride; In hydrogenchloride; carbon disulfide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate;	To a mixture of aluminum chloride (66 g, 0.50 mol) in carbon disulfide (600 mL) was added dropwise a solution of 4-(4-fluorophenyl)butyryl chloride (75.3 g, 0.37 mole) in carbon disulfide (260 mL) keeping the internal temperature below 10° C. After refluxing for 0.5 h, the reaction mixture was poured into a mixture of concentrated HCl (50 mL) and ice water (800 mL). The mixture was filtered and extracted with diethyl ether. The diethyl ether extracts were dried and concentrated it7 vacuo to give crude 7-fluoro-1-tetralone. Vacuum distillation gave pure 7-fluoro-1-tetralone b.p., 83° C. at 0.3 mm Hg which solidified to a white solid (94percent). m.p., 62°-64° C. (lit, J. Am. Chem. Soc., 89, 386, 1967, m.p., 63.5°-65.0° C.);
	aluminium trichloride; In hydrogenchloride; carbon disulfide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate;	To a mixture of aluminum chloride (66 g, 0.50 mol) in carbon disulfide (600 mL) was added dropwise a solution of 4-(4-fluorophenyl)butyryl chloride (75.3 g, 0.37 mole) in carbon disulfide (260 mL) keeping the internal temperature below 10° C. After refluxing for 0.5 h, the reaction mixture was poured into a mixture of concentrated HCl (50 mL) and ice water (800 mL). The mixture was filtered and extracted with diethyl ether. The diethyl ether extracts were dried and concentrated in vacuo to give crude 7-fluoro-1-tetralone. Vacuum distillation gave pure 7-fluoro-1-tetralone b.p., 83° C. at 0.3 mm Hg which solidified to a white solid (94percent). m.p., 62-64° C. (lit, J. Am. Chem. Soc., 89, 386, 1967; m.p., 63.5-65.0° C.).
	aluminium trichloride; In hydrogenchloride; carbon disulfide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate;	To a mixture of aluminum chloride (66 g, 0.50 mol) in carbon disulfide (600 mL) was added dropwise a solution of 4-(4-fluorophenyl)butyryl chloride (75.3 g, 0.37 mole) in carbon disulfide (260 mL) keeping the internal temperature below 10° C. After refluxing for 0.5 h, the reaction mixture was poured into a mixture of concentrated HCl (50 mL) and ice water (800 mL). The mixture was filtered and extracted with diethyl ether. The diethyl ether extracts were dried and concentrated in vacuo to give crude 7-fluoro-1-tetralone. Vacuum distillation gave pure 7-fluoro-1-tetralone b.p., 83° C. at 0.3 mm Hg which solidified to a white solid (94percent). m.p., 62°-64° C. (lit, J. Am. Chem. Soc., 89, 386, 1967; m.p., 63.5°-65.0° C.)

References: [1]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.
[2]Journal of Organic Chemistry,1980,vol. 45,p. 348 - 349.
[3]Patent: US5872118,1999,A .
[4]Patent: US6124284,2000,A .
[5]Patent: US5719186,1998,A .

7
[ 1779-49-3 ]
[ 2840-44-0 ]
7-fluoro-1-methylene-1,2,3,4-tetrahydro-naphthalene [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 4216 - 4231.

8
[ 96-48-0 ]
[ 462-06-6 ]
[ 2840-44-0 ]
[ 93742-85-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 2281 - 2284.

9
[ 2840-44-0 ]
[ 1021-25-6 ]
8-(7-fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 2281 - 2284.

10
[ 2840-44-0 ]
[ 123-11-5 ]
C₁₈H₁₅FO₂ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1886 - 1895.

11
[ 2840-44-0 ]
(3R,3aR)-rel-2-acetyl-3,3a,4,5-tetrahydro-3-(4-methoxyphenyl)-8-fluoro-2H-benz[g]indazole [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1886 - 1895.

12
[ 2840-44-0 ]
3,3,3-trifluoro-2-(7-fluoro-3,4-dihydro-naphthalen-1-ylmethyl)-2-hydroxy-N-(4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)-propionamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 4216 - 4231.

13
[ 2840-44-0 ]
3,3,3-trifluoro-2-(7-fluoro-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-2-hydroxy-N-(4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)-propionamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 4216 - 4231.

14
[ 127404-66-4 ]
[ 2840-44-0 ]

References: [1]Synthetic Communications,2004,vol. 34,p. 3751 - 3762.

15
C₂₂H₃₅FO₂Sn [ No CAS ]
[ 2840-44-0 ]

References: [1]Synthetic Communications,2004,vol. 34,p. 3751 - 3762.

16
[ 2840-44-0 ]
[ 145485-53-6 ]

Yield	Reaction Conditions	Operation in experiment
		Step B: 8-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one Prepared from <strong>[2840-44-0]7-fluoro-1-tetralone</strong> by the procedure described in Example 31, Step A. 1 H NMR (300 MHz, CDCl3): 2.22 (m,2H), 2.38 (t,6 Hz,2H), 2.78 (t,6 Hz,2H), 6.75 (dd;2,8 Hz;1H), 6.84 (dt;2,8 Hz;1H), 7.16 (t,8 Hz,1H), 8.35 (br s,1H).

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.
[2]Patent: US5206235,1993,A .

17
[ 2840-44-0 ]
[ 355133-97-0 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

18
[ 2840-44-0 ]
[ 355133-96-9 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

19
[ 2840-44-0 ]
N-[3-fluoro-5-(1H-imidazol-4-yl)-5,6,7,8-tetrahydro-1-naphthalenyl]ethanesulfonamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

20
[ 2840-44-0 ]
[ 355133-98-1 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

21
[ 2840-44-0 ]
[ 355134-14-4 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

22
[ 2840-44-0 ]
C₂₂H₃₁FN₄O₇S₂ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 3220 - 3235.

23
[ 2840-44-0 ]
(S)-7-fluoro-1,2,3,4-tetrahydro-1-naphthylamine [ No CAS ]

References: [1]Tetrahedron,2002,vol. 58,p. 4837 - 4849.

24
[ 2840-44-0 ]
[ 376628-62-5 ]

References: [1]European Journal of Organic Chemistry,2001,p. 3313 - 3332.

25
[ 2840-44-0 ]
[ 376628-55-6 ]

References: [1]European Journal of Organic Chemistry,2001,p. 3313 - 3332.

26
[ 2840-44-0 ]
10-fluoro-4,5,6,7-tetrahydro-4-methyl-2-phenyl-3H-naphtho[2,1-c]azepin-3-one [ No CAS ]

References: [1]European Journal of Organic Chemistry,2001,p. 3313 - 3332.

27
[ 2840-44-0 ]
[ 376628-58-9 ]

References: [1]European Journal of Organic Chemistry,2001,p. 3313 - 3332.

28
[ 17151-47-2 ]
[ 2840-44-0 ]

References: [1]Synthetic Communications,1991,vol. 21,p. 981 - 987.

29
[ 462-06-6 ]
[ 2840-44-0 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[2]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.
[3]Chemical Communications,2016,vol. 52,p. 8757 - 8760.
[4]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 1672 - 1683.
[5]Organic Letters,2019,vol. 21,p. 7179 - 7183.

30
[ 2840-44-0 ]
[ 2840-41-7 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

31
[ 2840-44-0 ]
[ 2721-09-7 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

32
[ 2840-44-0 ]
[ 2720-94-7 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

33
[ 2840-44-0 ]
[ 2720-95-8 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

34
[ 2840-44-0 ]
[ 2721-11-1 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

35
[ 2840-44-0 ]
[ 2720-98-1 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

36
[ 2840-44-0 ]
[ 2824-18-2 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

37
[ 2840-44-0 ]
[ 2721-12-2 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

38
[ 2840-44-0 ]
[ 3403-46-1 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

39
[ 582-83-2 ]
[ 2840-44-0 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

40
[ 366-77-8 ]
[ 2840-44-0 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.
[2]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.
[3]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 1672 - 1683.
[4]Organic Letters,2019,vol. 21,p. 7179 - 7183.

41
[ 3200-99-5 ]
[ 2840-44-0 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 1308 - 1315.

42
[ 2840-44-0 ]
[ 58472-37-0 ]

References: [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 1059 - 1064.

43
[ 2840-44-0 ]
[ 13790-96-0 ]

References: [1]Journal of the American Chemical Society,1967,vol. 89,p. 386 - 390.

44
[ 2840-44-0 ]
2-Brom-7-fluortetral-1-ol [ No CAS ]

References: [1]Australian Journal of Chemistry,1970,vol. 23,p. 1921 - 1937.

45
[ 2840-44-0 ]
2-Brom-7-fluor-3,4-dihydronaphthalin [ No CAS ]

References: [1]Australian Journal of Chemistry,1970,vol. 23,p. 1921 - 1937.

46
[ 2840-44-0 ]
[ 627527-30-4 ]

References: [1]Australian Journal of Chemistry,1970,vol. 23,p. 1921 - 1937.

47
[ 7677-24-9 ]
[ 2840-44-0 ]
[ 477977-78-9 ]

Yield	Reaction Conditions	Operation in experiment
	With zinc(II) iodide; In dichloromethane; at 0 - 20℃;	Preparation 10 A solution of <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (4.75g) and zinc iodide (160mg) in dichloromethane (55ml) was cooled in an ice bath. To the solution was added dropwise trimethylsilylnitrile (4.87ml) with stirring, and the mixture was stirred under the same condition for an hour and then at room temperature overnight. To the mixture was added an aqueous solution of sodium bicarbonate, and then dichloromethane was removed under vacuum. The resultant aqueous residue was extracted with ethyl acetate twice, and the extract was washed with water and an aqueous solution of sodium chloride, and then dried over magnesium sulfate. The silvent was removed to give 1-cyano-1-trimethylsilyloxy-7-fluorotetralin (7.25g) as an red colored oily product. This product was used in the successive reaction without further purification.1H-NMR(CDCl3) delta : 0.28(9H, s), 1.92-2.43(4H, m), 2.79(2H, t, J=6.2Hz), 6.93-7.12(3H, m), 7.33(1H, dd, J=2.6Hz, 9.5Hz).

References: [1]Patent: EP1403256,2004,A1 .Location in patent: Page 9-10.

48
[ 2840-44-0 ]
[ 374555-18-7 ]

Yield	Reaction Conditions	Operation in experiment
	In carbonic acid dimethyl ester;	REFERENCE EXAMPLE 104 To a suspension of sodium hydride (1.70 g, 60percent in oil) in dimethyl carbonate (36 ml) was added 7-fluoro-3,4-dihydro-1(2H)-naphtalenone (2.32 g) at ambient temperature under stirring. The mixture was heated at reflux for 3 hours. The reaction mixture was quenched with water under cooling, poured into 1N-hydrochloric acid (150 ml) and extracted with ethyl acetate (100 ml*2). The combined extracts were washed with brine (50 ml), dried over magnesium sulfate, decolorized by activated carbon, and then filtered through Celite. The filtrate was evaporated to give methyl 7-fluoro-1-oxo-1,2,3,4-tetrahydro-2-naphthalenecarboxylate (2.97 g) as yellow crystals. Mass: 245 (m/z, (M+Na)+) NMR(DMSO-d6, delta): (keto form: enol form=6:4) keto form: 2.1-2.4(2H, m), 2.9-3.1(2H, m), 3.69(3H, s), 3.88 (1H, dd, J=5.5, 10.2 Hz), 7.2-7.6 (3H, m). enol form: 2.4-2.6 (2H, m), 2.7-2.9 (2H, m), 3.80 (3H, s), 7.2-7.6 (3H, m), 12.30(1H, s).

References: [1]Patent: US2003/176454,2003,A1 .

49
[ 2840-44-0 ]
[ 13790-88-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydroxylamine hydrochloride; sodium acetate; In water;	Example 131A 7-fluoro-3,4-dihydro-1 (2H)-naphthalenone Oxime A solution of 7-fluoro-3,4-dihydro-1 (2H)-naphthalenone (prepared as described in Newman, Melvin S. J. Org. Chem., 45, 2, 1980, 348-349) (2.45 g, 14.9 mmol) was treated with hydroxylamine hydrochloride (3.13 g, 45 mmol) and sodium acetate (3.7 g, 45 mmol) in water (3 mL) and heated at reflux for 24 hours. The mixture was allowed to cool to ambient temperature, concentrated and triturated with water. The resulting solid was collected by filtration and dried to provide (2.4 g, 100percent) the title compound. MS (DCI/NH3) m/z 180 (M+H)+.

References: [1]Patent: US2003/73850,2003,A1 .
[2]Journal of the American Chemical Society,2013,vol. 135,p. 13664 - 13667.
[3]Chemical Communications,2016,vol. 52,p. 8757 - 8760.

50
(E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide [ No CAS ]
diethyl ((N-ethylcarbamoyl)methyl phosphonate [ No CAS ]
[ 2840-44-0 ]
(E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.28 g (46%)	With NaH; In water; dimethyl sulfoxide; mineral oil;	c) Preparation of (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene) acetamide To a stirred suspension of NaH (80percent dispersion in mineral oil, 0.91 g, 0.030 mol, Aldrich) in dimethyl sulfoxide (150 ml) at room temperature under a nitrogen atmosphere was added a solution of diethyl ((N-ethylcarbamoyl)methyl phosphonate (6.8 g, 0.030 mol) in dimethyl sulfoxide (50 ml). The reaction was slightly exothermic. The reaction was stirred for 0.75 h. A solution of <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (5.00 g, 0.030 mol) in dimethyl sulfoxide (50 ml) was added and the reaction was stirred for 1 h. The reaction was poured into ice-cold water (300 ml) and extracted with diethyl ether (3*ml). The combined ether phases were washed with water (100 ml) and concentrated by spin evaporation in vacuo to give a golden yellow syrup. This residue was chromatographed on Silica Gel 60 using a step gradient going from ethyl acetate-hexanes/1:3 to ethyl acetate-hexanes/1:1. Fractions containing (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide were combined and spin evaporated in vacuo to give 3.74 g of a white solid. Recrystallization from dichloromethane-hexanes gave 3.28 g (46percent) of (E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene) acetamide as a fluffy white solid; m.p., 87°-89° C. Anal.Calcd. for C14 H16 FNO (mw 233.278): C,72.08; H, 6.91; N, 6.00 Found: C,72.05; H, 6.91; N, 6.05
3.28 g (46%)	With NaH; In water; dimethyl sulfoxide; mineral oil;	c) Preparation of (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene) acetamide To a stirred suspension of NaH (80percent dispersion in mineral oil, 0.91 g, 0.030 mol, Aldrich) in dimethyl sulfoxide (150 ml) at room temperature under a nitrogen atmosphere was added a solution of diethyl ((N-ethylcarbamoyl)methyl phosphonate (6.8 g, 0.030 mol) in dimethyl sulfoxide (50 ml). The reaction was slightly exothermic. The reaction was stirred for 0.75h. A solution of <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (5.00 g, 0.030 mol) in dimethyl sulfoxide (50 ml) was added and the reaction was stirred for 1 h. The reaction was poured into ice-cold water (300 ml) and extracted with diethyl ether (3*250 ml). The combined ether phases were washed with water (100 ml) and concentrated by spin evaporation in vacuo to give a golden yellow syrup. This residue was chromatographed on Silica Gel 60 using a step gradient going from ethyl acetate-hexanes/1:3 to ethyl acetate-hexanes/1:1. Fractions containing (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide were combined and spin evaporated in vacuo to give 3.74 g of a white solid. Recrystallization from dichloromethane-hexanes gave 3.28 g (46percent) of (E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene) acetamide as a fluffy white solid; m.p., 87°-89° C. Anal. Calcd. for C14 H16 FNO (mw 233.278): C,72.08; H, 6.91; N, 6.00 Found: C,72.05; H, 6.91; N, 6.05

References: [1]Patent: US5872118,1999,A .
[2]Patent: US5719186,1998,A .

51
diethyl(cyclo propylcarbamoyl)methylphosphonate [ No CAS ]
[ 2840-44-0 ]
(E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4.38 g (37%)	In ethyl acetate;	d) Preparation of (E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide This compound was prepared in an analogous manner to Example 12f with the replacement of 5-fluoro1-tetralone and diethyl (cyclopropylcarbamoyl)methyl phosphonate with <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (7.76 g, 0.05 mol) and diethyl(cyclo propylcarbamoyl)methylphosphonate (11.1 g, 0.05 mol). Chromatography on Silica gel using ethyl acetate:hexanes (1:2) as eluent gave 4.38 g (37percent) of (E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene) acetamide, m.p., 122.8°-123.3° C.; NMR (DMSO-d6): d 8.00 (d, J=4.0 Hz,1H), 7.32 (dd, J=11.2 Hz,1H), 7.04-7.23 (m, 2H), 6.33 (s, 1H), 3.06 (m,2H), 2.69 (m, 3H), 1.70 (m, 2H), 0.66 (m, 2H), 0.40 (m, 2H); steady-state nOe: irradiation at 6.39 d, observed significant nOe at 7.32 d. Anal. Calcd. for C15 H16 FNO (mw 245.30): C, 73.45; H, 6.57; N, 5.71. Found: C, 73.38; H, 6.64; N, 5.67.
4.38 g (37%)	In ethyl acetate;	d) Preparation of (E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide This compound was prepared in an analogous manner to Example 12f with the replacement of 5-fluoro 1-tetralone and diethyl (cyclopropylcarbamoyl)methyl phosphonate with <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (7.76 g, 0.05 mol) and diethyl(cyclopropylcarbamoyl)methylphosphonate (11.1 g, 0.05 mol). Chromatography on Silca gel using ethyl acetate:hexanes (1:2) as eluent gave 4.38 g (37percent) of (E-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide. m.p., 122.8-123.3° C.; NMR (DMSO-d6): d 8.00 (d, J=4.0 Hz, 1H), 7.32 (dd J=11.0 Hz, 1H), 7.04-7.23 (m, 2H), 6.33 (s, 1H), 3.06 (m, 2H), 2.69 (m, 3H), 1.70 (m, 2H), 0.66 (m, 2H), 0.40 (m, 2H); steady-state nOe: irradiation at 6.39 d, observed significant nOe at 7.32 d. Anal. Calcd. for C15 H16 FNO (mw 245.30): C, 73.45; H, 6.57; N, 5.71. Found; C, 73.38; H, 6.64; N, 5.67.
4.38 g (37%)	In ethyl acetate;	d) Preparation of (E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide This compound was prepared in an analogous manner to Example 27d with the replacement of 6-chloro-1-indanone and diethyl carbamoylmethylphosphonate with <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (7.76 g, 0.05 mol) and diethyl(cyclopropylcarbamoyl)methylphosphonate (11.1 g, 0.05 mol). Chromatography on Silica gel using ethyl acetate:hexanes (1:2) as eluent gave 4.38 g (37percent) of (E)-N-Cyclopropyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide, m.p., 122.8°-123.3° C.; NMR (DMSO-d6): d 8.00 (d, J=4.0 Hz, 1H), 7.32 (dd, J=11.2 Hz, 1H), 7.04-7.23 (m, 2H), 6.33 (s, 1H), 3.06 (m,2H), 2.69 (m, 3H), 1.70 (m, 2H), 0.66 (m, 2H), 0.40 (m, 2H); steady-state nOe: irradiation at 6.39 d, observed significant nOe at 7.32 d. Anal. Calcd. for C15 H16 FNO (mw245.30): C, 73.45; H, 6.57;N, 5.71. Found: C, 73.38; H, 6.64; N, 5.67.

References: [1]Patent: US5872118,1999,A .
[2]Patent: US6124284,2000,A .
[3]Patent: US5719186,1998,A .

52
(N-ethylcarbamoyl)methyl phosphonate [ No CAS ]
(E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide [ No CAS ]
[ 2840-44-0 ]
(E)-N-ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With NaH; In water; dimethyl sulfoxide; mineral oil;	c) Preparation of (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide To a stirred suspension of NaH (80percent dispersion in mineral oil 0.91 g, 0.030 mol Aldrich) in dimethyl sulfoxide (150 ml) at room temperature under a nitrogen atmosphere was added a solution of diethyl ((N-ethylcarbamoylmethyl phosphonate (6.8 g, 0.030 mol) in dimethyl sulfoxide (50 ml). The reaction was slightly exothermic. The reaction was stirred for 0.75 h. A solution of <strong>[2840-44-0]7-fluoro-1-tetralone</strong> (5.00 g, 0.030 mol) in dimethyl sulfoxide (50 ml) was added and the reaction was stirred for 1 h. The reaction was poured into ice-cold water (300 ml) and extracted with diethyl ether (3*250 ml). The combined ether phases were washed with water (100 ml) and concentrated by spin evaporation in vacuo to give a golden yellow syrup. This residue was chromatographed on Silica Gel 60 using a step gradient going from ethyl acetate-hexanes'1:3 to ethyl acetate-hexanes/1:1. Fractions containing (E)-N-Ethyl-2-(7-fluoro-1,2,3,4-tetrahydro-1-naphthylidene acetamide were combined and spin evaporated in vacuo to give 3.74 g of a white solid.

References: [1]Patent: US6124284,2000,A .

53
[ 22009-40-1 ]
[ 32001-55-1 ]
[ 2840-44-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrite; In N2;	Step A: 7-Fluoro-1-tetralone In a specially designed Kel-F reactor (cylindrical shape 1.25"od3"h equipped with a screw cap and N2 inlet-outlet) was placed hydrogen fluoride-pyridine 6:4 solution (10 mL, prepared by diluting commercially available hydrogen fluoride-pyridine 7:3 solution with dry pyridine). 7-amino-tetralone (644 mg, 4.0 mmol), (Example 35, Step A) was added under N2 and the solution was cooled to 0°. Sodium nitrite (304 mg, 4.4 mol, 1.1 eq) was added in portions and the mixture was stirred for 30 minutes. The mixture was then heated at 90° C. for 1 hour with stirring. The reaction mixture was quenched with approx. 60 mL of ice/water and the solid that separated extracted with methylene chloride (330 mL). The combined extracts were washed with water and brine, dried over magnesium sulfate, filtered and evaporated to dryness under vacuum at room temperature. Purification by flash chromatography on silica, eluding with ethyl acetate/hexane (5:95), afforded pure 7-fluoro- 1-tetralone (367 mg, 2.2 mmol, 56percent). 1 H NMR (300 MHz, CDCl3): 2.13 (m,2H), 2.65 (t,7 Hz,2H), 2.94 (t,7 Hz,2H), 7.1-7.3 (m,2H), 7.69 (dd;2,8 Hz;1H). EI-MS: calculated for C10 H9 FO 164; found 164 (M+,71percent).

References: [1]Patent: US5206235,1993,A .

54
[ 110-52-1 ]
[ 2840-44-0 ]
[ 162179-98-8 ]

Yield	Reaction Conditions	Operation in experiment
29.4 g (76%)	With potassium tert-butylate; In tetrahydrofuran; water;	1.1. 43.7 g of potassium tert-butylate (0.39 mol) were added portionwise at -78° C. to a solution of 32.0 g of 7-fluoro-l,2,3,4-tetrahydro-naphthalen-1-one (0.19 mol) in 320 ml of THF while gassing with argon. The mixture was stirred at -78° C. for 2 hrs. and then a solution of 40 ml of 1,4-dibromobutane (73 g, 0.338 mol) in 40 ml of THF was added dropwise. The cooling bath was removed and the mixture was stirred at RT for 16 hrs. Water was added, the mixture was extracted with ether, the organic phase was washed with a saturated aqueous sodium chloride solution, dried over MgSO4, filtered, concentrated and the residue was chromatographed over silica gel with toluene. The product was distilled through a 20 cm Vigreux column. Yield: 29.4 g (76percent) of 7'-fluoro-3'4'-dihydro-spiro[cyclopentan-1,2'(1'H)-naphthalen]-1'-one as a colourless liquid; b.p. 98°-102° C./0. 11 Torr.

References: [1]Patent: US5385947,1995,A .

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Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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[ 2840-44-0 ]

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CAS No.: 2840-44-0

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CAS No.: 2840-44-0

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CAS No.: 2840-44-0

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Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 2840-44-0 ]

[ 2840-44-0 ] Synthesis Path-Downstream 1~54

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Related Functional Groups of [ 2840-44-0 ]

Fluorinated Building Blocks

Aryls

Ketones

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[ 2840-44-0 ]