703-67-3|6-Fluoro-1-tetralone| Ambeed

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Quality Control of [ 703-67-3 ] Purity: 97% SDS Specification

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Product Details of [ 703-67-3 ]

CAS No. :	703-67-3
Formula :	C₁₀H₉FO
M.W :	164.18
SMILES Code :	O=C1CCCC2=C1C=CC(F)=C2
MDL No. :	MFCD09031370
Boiling Point :	No data available
InChI Key :	NJYZZEHPEKDFEK-UHFFFAOYSA-N
Pubchem ID :	14915116

Safety of [ 703-67-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335-H412
Precautionary Statements:	P261-P273-P305+P351+P338

Computational Chemistry of [ 703-67-3 ] 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.	1.99
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)	1.76

Application In Synthesis of [ 703-67-3 ]

* 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 [ 703-67-3 ]

[ 703-67-3 ] Synthesis Path-Downstream 1~38

1
[ 703-67-3 ]
[ 1895-39-2 ]
[ 63082-44-0 ]

References: [1]Australian Journal of Chemistry,1977,vol. 30,p. 543 - 551.

2
[ 703-67-3 ]
[ 58485-69-1 ]

References: [1]Journal of Organometallic Chemistry,1975,vol. 102,p. 297 - 311.

3
Tetralon-⁽¹⁾-diazonium-⁽⁶⁾ [ No CAS ]
[ 703-67-3 ]

References: [1]Journal of Organic Chemistry,1962,vol. 27,p. 70 - 76.
[2]Australian Journal of Chemistry,1970,vol. 23,p. 1921 - 1937.

4
[ 703-67-3 ]
6-fluoro-1-tetralone-2-oxime [ No CAS ]

References: [1]Journal of Heterocyclic Chemistry,1992,vol. 29,p. 1245 - 1273.

5
[ 70631-88-8 ]
[ 703-67-3 ]

Yield	Reaction Conditions	Operation in experiment
100%	With PPA; at 110℃; for 2h;	6-Fluoro-3, 4-dihydro-2H-naphthalen-1-one Heat a mixture of 4- (3-fluoro-phenyl)-butyric acid (1.92 g, 10.5 mmol) and polyphosphoric acid (2 g) at 110°C under nitrogen for two hours. After cooling to room temperature, quench with water, dilute with ether, wash with saturated aqueous sodium bicarbonate (2x), dry over anhydrous sodium sulfate, and concentrate to obtain the title compound (1.51 g, 87percent). NMR (400 MHz, CDCl3) : 8 2.16 (m, 2H), 2. 64 (t, 2H), 2.97 (t, 2H), 6.92 (dd, 1H), 6.99 (dt, 1H), 8. 04 (dd, 1H).
53.97%	With methanesulfonic acid; phosphorus pentoxide;	A solution of methanesulfonic acid (75 mL) and P2O5 was stirred at 85 ° C for 15 minutes, at which point most of the P2Os had dissolved. An additional 15 mL of methanesulfonic acid was added dropwise, and the mixture was stirred at 85 ° C for 2 hours. The reaction mixture was poiured into 500 mL of water and extracted twice with 400 mL of EtOAc. The combined organic layers were washed with saturated NaHCO3, water, and saturated brine, and then dried over MgSO4. The solvent was removed under reduced pressure to give an oil that was eluted through silica gel using hexanes/EtOAc (9:1). Removal of solvent under reduced pressure yielded 6.06 g, 36.91 mmol, 53.97percent) of 6-fluoro-3,4-dihydro-2H-naphthalen-l-one as a yellow oil. MS: 165 (M+H)+.
53.97%	With methanesulfonic acid; phosphorus pentoxide; at 85℃; for 2.25h;	Step 36-Fluoro-3,4-dihydro-2H-naphthalen-l-one A solution of methanesulfonic acid (75 mL) and P2Os was stirred at 85 ° C for 15 minutes, at which point most of the P2Os had dissolved. An additional 15 mL of methanesulfonic acid was added dropwise, and the mixture was stirred at 85 ° C for 2 hours. The reaction mixture was poiured into 500 mL of water and extracted twice with 400 mL of EtOAc. The combined organic layers were washed with saturated NaHCO3, water, and saturated brine, and then dried over MgSO4. The solvent was removed under reduced pressure to give an oil that was eluted through silica gel using hexanes/EtOAc (9:1). Removal of solvent under reduced pressure yielded 6.06 g, 36.91 mmol, 53.97percent) of 6-fluoro-3,4-dihydro-2H-naphthalen~l-one as a yellow oil. MS: 165 (M+H)+.

53.97%	With methanesulfonic acid; phosphorus pentoxide;	Step 3 6-Fluoro-3,4-dihydro-2H-naphthalen-1-one A solution of methanesulfonic acid (75 mL) and P2O5 was stirred at 85° C. for 15 minutes, at which point most of the P2O5 had dissolved. An additional 15 mL of methanesulfonic acid was added dropwise, and the mixture was stirred at 85° C. for 2 hours. The reaction mixture was poured into 500 mL of water and extracted twice with 400 mL of EtOAc. The combined organic layers were washed with saturated NaHCO3, water, and saturated brine, and then dried over MgSO4. The solvent was removed under reduced pressure to give an oil that was eluted through silica gel using hexanes/EtOAc (9:1). Removal of solvent under reduced pressure yielded 6.06 g, 36.91 mmol, 53.97percent) of 6-fluoro-3,4-dihydro-2H-naphthalen-1-one as a yellow oil. MS: 165 (M+H)+.
53.97%	With methanesulfonic acid; phosphorus pentoxide; at 85℃; for 2h;	Step 36-Fluoro-3,4-dihvdro-2H-naphthalen- 1 -oneA solution of methanesulfonic acid (75 mL) and P2O5 was stirred at 85 ° C for 15 minutes, at which point most of the P2O5 had dissolved. An additional 15 mL of methanesulfonic acid was added dropwise, and the mixture was stirred at 85 ° C for 2 hours. The reaction mixture was poiured into 500 mL of water and extracted twice with 400 mL of EtOAc. The combined organic layers were washed with saturated NaHCpsi3, water, and saturated brine, and then dried over MgSO4. The solvent was removed under reduced pressure to give an oil that was eluted through silica gel using hexanes/EtOAc (9:1). Removal of <n="44"/>solvent under reduced pressure yielded 6.06 g, 36.91 mmol, 53.97percent) of 6-fluoro-3,4- dihydro-2H-naphthalen-l-one as a yellow oil. MS: 165 (M+H)+.
	With sulfuric acid; at 40 - 60℃; for 3h;	Step 3 6-Fluoro-3,4-dihydro-2H-naphthalen-1-one Crude 4-(3-fluorophenyl)butyric acid (8.83 kg) was added to concentrated sulfuric acid (30 kg) in a chemical reactor at a rate such that the pot temperature stayed between 40° C. and 60° C. (jacket heating was not necessary). The reaction was stirred at 45° C. for 3 hours and reaction completion was confirmed by LC. The reaction mixture was cooled and quenched with water (16 L), and then extracted with 35percent THF in methylene chloride (25.8 kg). The organic layer was separated and washed with water (16 L), saturated aqueous NaHCO3 (16.9 kg) and then a mixture of water (16.1-kg)/brine (4.7-kg). The organic later was concentrated under vacuum and re-stripped with the aid of hexane to remove water and afford 6-fluoro-3,4-dihydro-2H-naphthalen-1-one as an oil (5.88 kg): MS (M+1)=165; H1 NMR (300 MHz): delta ppm (CDCl3): 2.14 (2H, m, J=6.03, 5.75 Hz), 2.64 (2H, dd, J=6.03, 5.75 Hz); 2.94 (2H, t, J=6.03), 6.9-7.0 (2H,m, J=2.26,2.64, 6.03 Hz), 8.02-8.07 (1H, dd, J=6.03).
		Step-h product (9 g, 0.049 mol) was dissolved in benzene (90 mL) and thionyl chloride (10.8 mL, 0.148 mol) was added to it followed by two drops of DMF. The reaction mixture was refluxed for two hours. After that solvent was removed under reduced pressure and water was removed by forming azeotrope with benzene. The residue was dissolved in dichloromethane (50 mL) and added to the suspension of aluminium chloride (26.37 g, 0.198 mol) in dichloromethane (100 mL) under nitrogen atmosphere at -10 0C. After 30 minutes total consumption of starting material occurred and the reaction mixture was poured into the ice and it was extracted with 30percent ethyl acetate in hexane (3 x 100 mL). The combined organic layer was dried over magnesium sulphate and concentrated under reduced pressure. . The crude compound was purified by column chromatography using 5percent ethyl acetate in hexane as eluent to afford 7 g pure compound
	With PPA; In water;	Step C 6-Fluoro-3,4-dihydro-2H-naphthalene-1-one A mixture of 4-(3-fluorophenyl)butanoic acid (10 g) and polyphosphoric acid (100 g) was heated to 70° C. with stirring for 2 h. The reaction mixture was cooled and water was carefully added (400 cm3). The aqueous mixture was extracted with diethyl ether (3*75 cm3) and the combined extracts were washed sequentially with aqueous potassium hydroxide solution (1 M, 75 cm3), water (75 cm3) and saturated aqueous sodium chloride solution (75 cm3). The combined organic extracts were dried (Na2SO4), and the solvent was distilled off under reduced pressure. The crude product (6.58 g) was purified by column chromatography [silica, eluding with petroleum ether (b. p. 40-60° C.)-ethyl acetate (20:1)] to afford the title compound (6.36 g).

References: [1]Patent: WO2005/92854,2005,A1 .Location in patent: Page/Page column 2.
[2]Synthetic Communications,1991,vol. 21,p. 981 - 987.
[3]Patent: WO2006/66790,2006,A1 .Location in patent: Page/Page column 71-73.
[4]Patent: WO2006/66745,2006,A1 .Location in patent: Page/Page column 21-22.
[5]Patent: US2007/293526,2007,A1 .Location in patent: Page/Page column 29.
[6]Patent: WO2007/147771,2007,A2 .Location in patent: Page/Page column 41; 42-43.
[7]Patent: US2010/160682,2010,A1 .Location in patent: Page/Page column 22; 23.
[8]Patent: WO2010/127855,2010,A1 .Location in patent: Page/Page column 131; 133.
[9]Patent: US6410592,2002,B1 .
[10]Journal of Heterocyclic Chemistry,2019,vol. 56,p. 1672 - 1683.

6
[ 703-67-3 ]
[ 74-88-4 ]
[ 149455-96-9 ]

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2121 - 2133.

8
[ 703-67-3 ]
[ 53842-01-6 ]

Yield	Reaction Conditions	Operation in experiment
162 mg (0.92 mmol,11%)	With hydrogen azide; sulfuric acid; In chloroform; water;	Step A: 7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one Sodium azide 1.1 g (16.92 mmol) was added to a mixture of 6.0 mL of chloroform and 1.1 mL of water at 0° C. Concentrated sulfuric acid (0.44 mL) was added dropwise and the mixture stirred at 0° C. for two hours then filtered. The chloroform layer containing hydrazoic acid was added to a solution of 1.3 g (7.92 mmol) of <strong>[703-67-3]6-fluoro-1-tetralone</strong> (prepared by the method of Allinger and Jones, J. Org. Chem., 27, 70-76 (1962)) in 4.8 mL of chloroform. Additional sulfuric acid (2.16 mL) was added dropwise with stirring while maintaining the temperature below 40° C. The mixture was stirred at 40° C. for two hours then at room temperature for 16 hours. The mixture was transferred to a separatory funnel and the layers were separated. The aqueous layer was added to ice; the resulting precipitate was extracted with methylene chloride (5*). The combined extracts were washed with brine, dried over magnesium sulfate and filtered through a silica plug. Solvents were removed under vacuum to afford 162 mg (0.92 mmol,11percent) of the product. 1 H NMR (300 MHz, CDCl3): 2.21 (m,2H), 2.32 (t,7 Hz,2H), 2.77 (t,7 Hz,2H), 6.93 (m,3H), 7.8 (br s,1H). FAB-MS: calculated for C10 H10 FNO 179; found 180 (M+H,100percent).

References: [1]Patent: US5206235,1993,A .
[2]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 3488 - 3494.
[3]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 3004 - 3008.

9
[ 703-67-3 ]
[ 86517-04-6 ]
1-(4-chloro-butyl)-6-fluoro-1,2,3,4-tetrahydro-naphthalen-1-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 1325 - 1335.

10
[ 703-67-3 ]
[ 278605-08-6 ]
1-(5-chloro-pentyl)-6-fluoro-1,2,3,4-tetrahydro-naphthalen-1-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2001,vol. 9,p. 1325 - 1335.

11
[ 37595-74-7 ]
[ 703-67-3 ]
[ 556107-58-5 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

12
[ 703-67-3 ]
[ 1779-49-3 ]
6-fluoro-1-methylene-1,2,3,4-tetrahydro-naphthalene [ No CAS ]

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

13
[ 703-67-3 ]
3,3,3-trifluoro-2-(6-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
[ 703-67-3 ]
3,3,3-trifluoro-2-(6-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.

15
[ 703-67-3 ]
[ 556107-61-0 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

16
[ 703-67-3 ]
[ 117922-86-8 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

17
[ 703-67-3 ]
[ 489439-76-1 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

18
[ 703-67-3 ]
[ 489439-75-0 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

19
[ 703-67-3 ]
[ 489439-72-7 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

20
[ 703-67-3 ]
[ 439082-36-7 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

21
[ 703-67-3 ]
[ 489439-73-8 ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

22
[ 703-67-3 ]
(S)-4-(6-Fluoro-naphthalen-1-yl)-2-methyl-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

23
[ 703-67-3 ]
(R)-4-(6-Fluoro-naphthalen-1-yl)-2-methyl-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

24
[ 703-67-3 ]
(S)-4-(7-Fluoro-naphthalen-1-yl)-2-methyl-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

25
[ 703-67-3 ]
(R)-4-(7-Fluoro-naphthalen-1-yl)-2-methyl-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

26
[ 703-67-3 ]
4-(6-fluoro-naphthalen-1-yl)-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

27
[ 703-67-3 ]
4-(6-fluoro-naphthalen-1-yl)-2,2-dimethyl-piperazine-1-carboxylic acid benzyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

28
[ 703-67-3 ]
1-[2-(2-fluoro-4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl)-ethyl]-4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazine [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

29
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

30
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

31
[ 703-67-3 ]
7-{2-[4-(7-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

32
[ 703-67-3 ]
7-{2-[4-(7-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

33
[ 703-67-3 ]
4-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

34
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

35
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

36
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-sulfonic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

37
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2-methyl-piperazin-1-yl]-ethyl}-7-methyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

38
[ 703-67-3 ]
7-{2-[4-(6-fluoro-naphthalen-1-yl)-2,2-dimethyl-piperazin-1-yl]-ethyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-2-carboxylic acid amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 5277 - 5295.

Historical Records

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

Related Functional Groups of
[ 703-67-3 ]

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5-Fluoro-2,3-dihydro-1H-inden-1-one

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1-(3-Fluorophenyl)propan-1-one

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1-(4-Fluorophenyl)butan-1-one

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Aryls

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6,7-Difluoro-3,4-dihydronaphthalen-1(2H)-one

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6-Fluoro-1-indanone

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5-Fluoro-2,3-dihydro-1H-inden-1-one

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Ketones

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6,7-Difluoro-3,4-dihydronaphthalen-1(2H)-one

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6-Fluoro-1-indanone

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5-Fluoro-2,3-dihydro-1H-inden-1-one

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Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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P321
P322
P330	Rinse mouth.
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P378
P380	Evacuate area.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 703-67-3

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