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Chemical Structure| 66361-67-9
Chemical Structure| 66361-67-9
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Product Details of [ 66361-67-9 ]

CAS No. :66361-67-9 MDL No. :MFCD04114378
Formula : C10H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :OSDHOOBPMBLALZ-UHFFFAOYSA-N
M.W :225.08 Pubchem ID :10105069
Synonyms :

Calculated chemistry of [ 66361-67-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.0
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.11 mg/ml ; 0.000487 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.427 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0125 mg/ml ; 0.0000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 66361-67-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66361-67-9 ]

* 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.

  • Upstream synthesis route of [ 66361-67-9 ]
  • Downstream synthetic route of [ 66361-67-9 ]

[ 66361-67-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 66361-67-9 ]
  • [ 91270-68-7 ]
YieldReaction ConditionsOperation in experiment
56%
Stage #1: With tetra-N-butylammonium tribromide In methanol; dichloromethane at 20℃; for 16 h;
Stage #2: With lithium carbonate; lithium bromide In N,N-dimethyl-formamide at 140℃; for 1.5 h;
6-bromonaphthalen-l-ol A solution of tetrabutylammonium tribromide (832 mg, 1.1 eq, 1.73 mmol) in DCM (4 mL) was added dropwise to a solution of 6-bromo-3,4-dihydronaphthalen- l(2H)-one (350 mg, 1.0 eq, 1.57 mmol) in dichloromethane (2 mL) and methanol (2 mL) at room temperature over 1 h. At completion of the addition, the mixture was stirred at rt for 15 hrs and was then concentrated. The residue was taken into DCM and was washed with saturated sodium bicarbonate three times. The organic layer was concentrated and the residue was dissolved in dimethylformamide (10 mL). Lithium carbonate (286 mg, 2.1 eq, 3.29 mmol) and lithium bromide (372 mg, 3.2 eq, 5.02 mmol) were added and the resulting mixture was stirred at 140 °C for 1.5 hrs. After cooling to rt, the solids were filtered and rinsed with ethyl acetate. The filtrate was washed with water four times and dried over sodium sulfate to give 6-bromonaphthalen-l-ol as a brown solid (195 mg, Y: 56percent). 1H NMR (400 MHz, CDC13) δ: 8.06 (d, J = 9.2 Hz, 1H), 7.97 (d, / = 2.4 Hz, 1H), 7.54 (dd, / = 8.8 Hz, 2.0 Hz, 1H), 7.35-7.29 (m, 2H), 6.80 (dd, J = 6.0 Hz, 1.6 Hz, 1H), 5.20 (s, 1H).
Reference: [1] Patent: WO2014/25708, 2014, A1, . Location in patent: Page/Page column 74
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 5, p. 1284 - 1304
  • 2
  • [ 3470-53-9 ]
  • [ 66361-67-9 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogen bromide; copper(I) bromide; sodium nitrite In water at 0 - 20℃; for 1 h; A solution of NaNO2 (2.35 g, 34 mmol) in water (10 mL) was added dropwise to the solution of 6-amino-1,2,3,4-tetrahydronaphthalen-1-one (5.0 g, 31 mmol) in 25percent HBr (16 mL) at 0°C. The suspension was then transferred to a stirred mixture of CuBr (8.9 g, 62 mmol) in 48percent HBr (30 mL) at 0°C. The resulting mixture was allowed to warm to room temp and stirred for 1 hr. The mixture was extracted with EtOAc, dried (Na2504), and concentrated. The residue was purified by silica gel chromatography (0percent-60percent EtOAc/Hex) to give 5.6 g (80percent) of the title compound as a light yellow oil. ‘H NMR (400 MHz, CDC13): ö 2.10-2.16 (2H, m), 2.64 (2H, t, J=6.4 Hz), 2.94 (2H, t, J=6.0 Hz), 7.42 (1H, s), 7.44 (1H, s), 7.87 (1H, d, J=8.9 Hz). [M+H1 calculated for C,oH9BrO: 225, 227; found: 225, 227.
74%
Stage #1: at 0℃;
Stage #2: With hydrogen bromide; copper(I) bromide; sodium nitrite In water at 0 - 20℃;
  6-Aminotetralone (47, 500 mg, 3.1 mmol) was dissolved in 25percent   HBr (1 mL). The mixture was cooled to 0 °C and a solution of   NaNO2 (263 mg, 3.8 mmol) in   water (1 mL) was slowly added. The reaction mixture was further added to a solution of   CuBr (458 mg, 3.2 mmol) in 48percent HBr (1 mL) and the reaction was stirred for 1.5 h while warming to rt. The solution was extracted with EtOAc (3 × 5 mL), dried over MgSO4 and the solvent was removed in vacuo. The crude material was purified by column chromatography (0–20percent   DCM in   heptane) to afford the desired   product (435 mg, 74percent). 1H NMR (CDCl3), δ: 2.08–2.19 (m, 2H, CH2), 2.65 (dd, J = 7.2, 5.9, 2H, CH2), 2.96 (t, J = 5.9, 2H, CH2), 7.42–7.47 (m, 2H, ArH), 7.89 (d, J = 8.8, 1H, ArH). LC–MS: Rf = 2.04 min; m/z 225/227 ([M+H]+, 100).
66% With hydrogen bromide; copper(I) bromide; sodium nitrite In water at 0 - 20℃; for 1.5 h; 6-aminotetralone (2.0 g, 12 mmol) was disolved in 25percent HBr (4.0 mL) at 0° C. and then, a solution of NaNO2 (1.0 g, 15 mmol) in water (4.0 mL) was added slowly. Afterwards, a solution of CuBr (1.8 g, 4.0 mmol) in 48percent HBr (4.0 mL) was added and the reaction was stirred at room temperature for 1.5 h. The solution was quenched by adding water and extracted with EtOAc (3×10 mL). The combined organic layer was dried over anhydrous Na2SO4, concentrated by rotary evaporation, and purified by column chromatography to give 6-bromo-3,4-dihydronaphthalen-1(2H)-one (19) (66percent). NMR was according to reference 5.
64% With hydrogen bromide; copper(I) bromide; sodium nitrite In water at 0℃; for 1 h; Preparation of Compound 20 ,36-bromo-3,4-dihydronaphthalen-1(2H)-one
[0032] A solution of 6-amino-1 ,2,3,4-tetrahydronaphthalen-1 -one (0.500 g, 3.10 mmol) 8 mL 25percent HBr(aq) and 1 mL 50percent HBr(aq) was cooled to 0° C before a solution of sodium nitrite (0.263 g, 3.82 mmol) in water (1 .25 mL) was added dropwise. This reaction mixture was then added dropwise to a cooled solution of copper(l) bromide (0.458 g, 3.19 mmol) in 50percent HBr(aq) (2.38 mL). The reaction mixture was stirred at 0 ° C for 1 h, then warmed to rt, diluted with a bit of water, extracted with 4:1 Et20:EtOAc (3x). The combined organic phases were dried (Na2S04), filtered and concentrated. The crude material was purified by silica gel column chromatography using 12:1 PE:EtOAc to afford the title compound (444 mg, 64percent) as a pale orange oil. 1H NMR (500 MHz, CDCI3) δ 7.89 (d, J = 9.0 Hz, 1 H), 7.46 - 7.42 (m, 2H), 2.94 (t, J = 6.1 Hz, 2H), 2.68 - 2.61 (m, 2H), 2.14 (m, 2H). HRMS (ESI+): calcd for C10H1079BrO (M + H)+, 224.9910; found 224.9910.
52% With sodium nitrite In water at -5 - 20℃; for 3.5 h; Inert atmosphere To a stirred solution of XXVI-1 (5.00 g, 0.03 mmol) in 15 mL of 40percent aqueous HBr was added a solution of NaNO2 (2.35 g, 0.034 mmol) in H2O, maintaining the temperature at −5° C. under nitrogen. After the addition, the solution was stirred for another 0.5 hour. Then the resulting solution was warmed slowly to the rt and stirred for another 3 hours. Then the solution was concentrated and the mixture was extracted with EtOAc. The organic layer was combined and washed with brine, dried over Na2SO4, concentrated in vacuo. The residue was purified by column chromatography on silica gel to afford XXVI-2 (3.5 g, yield: 52percent).
46%
Stage #1: With hydrogen bromide; sodium nitrite In water at 5℃; for 1 h;
Stage #2: With copper(I) bromide In water at 20℃; for 3 h;
Referring to Scheme 2b, to a solution of 2b-l (20.6 g, 0.128 mol) in 45 mL of 48percent hydrobromic acid and 10 mL of water was added a solution of 9.72 g (0.141 mol) of sodium nitrite in 18 mL of water, maintaining a temperature below 5 °C. After stirring at 5 °C for 1 hr, CuBr (0.128 mol) was added and the resulting mixture was stirred at rt for 3 hrs. Subsequently, the mixture was extracted with EtOAc (2 x 200 mL). The extracts were combined, washed with brine, and dried with anhydrous Na2S04. The solvent was removed and the residue was purified by silica gel column chromatography (Hex/EtOAc= 12/1 (v/v)) to afford 2b-2 (13.3 g, 46percent yield) as a powder. 1H NMR (CDC13, 400 MHz): δ 7.90 (d, 1H), 7.44 (m, 2H), 2.96 (t, 2H), 2.64 (t, 2H), 2.15 (m, 2H) ppm.
46%
Stage #1: With hydrogen bromide; sodium nitrite In water at 5℃; for 1 h;
Stage #2: With copper(I) bromide In water at 20℃; for 3 h;
Referring to Scheme 12-1, to a solution of 1 (20.60 g, 0.128 mol) in 45 mL of 48percent hydrobromic acid and 10 mL of ]3/4Owas added a solution of 9.72 g (0.141 mol) of sodium nitrite in 18 mL of water, maintaining a temperature below 5 °C. After stirring at 5 °C for 1 h, CuBr (0.128 mol) was added and the resulting mixture was stirred at rt for 3 h. Subsequently, the mixture was extracted with EtOAc (2 x 200 mL). The extracts were combined, washed with brine, and dried with anhydrous Na2S04. The solvent was removed and the residue was purified by silica gel column chromatography (Hexane/EtOAc= 12/1 (v/v)) to afford 2 (13.3 g, 46percent yield) as a powder. NMR (CDC13, 400 MHz) δ 7.90 (d, 1H), 7.44 (m, 2H), 2.96 (t, 2H), 2.64 (t, 2H), 2.15 (m, 2H) ppm. [0408]
46%
Stage #1: With hydrogen bromide; sodium nitrite In water at 5℃; for 1 h;
Stage #2: With copper(I) bromide In water at 20℃; for 3 h;
EXAMPLE 12 - Synthesis of compounds of Formula XIVScheme 12-1[0407] Step a. Referring to Scheme 12-1, to a solution of 1 (20.60 g, 0.128 mol) in 45 mL of 48percent hydrobromic acid and 10 mL OfH2OWaS added a solution of 9.72 g (0.141 mol) of sodium nitrite in 18 mL of water, maintaining a temperature below 5 °C. After stirring at 5 °C for 1 h, CuBr (0.128 mol) was added and the resulting mixture was stirred at rt for 3 h. Subsequently, the mixture was extracted with EtOAc (2 x 200 mL). The extracts were combined, washed with brine, and dried with anhydrous Na2SO4. The solvent was removed and the residue was purified by silica gel column chromatography (Hexane/EtOAc= 12/1 (v/v)) to afford 2 (13.3 g, 46percent yield) as a powder. 1R NMR (CDCl3, 400 MHz) δ 7.90 (d, 1H), 7.44 (m, 2H), 2.96 (t, 2H), 2.64 (t, 2H), 2.15 (m, 2H) ppm.
45%
Stage #1: With hydrogen bromide; sodium nitrite In water at 0℃; for 0.25 h;
Stage #2: With hydrogen bromide; copper(I) bromide In water at 0 - 20℃; for 1 h;
6-bromo-3,4-dihydronaphthalen-l(2H)-one. To a solution of 6-amino-3,4- dihydronaphthalen-l(2H)-one (2.0 g, 12 mmol) in bromic acid (aqueous, 10 mL, 25percent) was added sodium nitrite (0.92 g, 13.3 mmol) at 0°C. The mixture was stirred at 0°C for 15 minutes, and then copper(I) bromide (2.0 g, 13.8 mmol) and bromic acid (aqueous, 20 mL, 25percent) was added at 0°C. After addition completed, the reaction mixture was stirred at room temperature for 1 hour. After the reaction, it was diluted with water (200 mL) and the product was extracted with ethyl acetate (200 mL), dried over anhydrous sodium sulfate, concentrated and purified by column chromatography (silica gel, ethyl acetate/petroleum ether = 1 :20) to give the pure product 6-bromo-3,4-dihydronaphthalen-l(2H)-one (1.2 g, 45percent). 1H NMR (300 MHz, CDC13): δ 7.87 (d, J= 8.7 Hz, 1H), 7.44-7.42 (m, 2H), 2.93 (t, J= 6.0 Hz, 2H), 2.64 (t, J= 6.0 Hz, 2H), 2.15-2.11 (m, 2H).
45% With bromic acid; copper(I) bromide; sodium nitrite In water at 0 - 20℃; for 1.25 h; To a solution of 6-amino-3,4-dihydronaphthalen-1(2H)-one (2.0 g, 12 mmol) in bromic acid (aqueous, 10 mL, 25percent) was added sodium nitrite (0.92 g, 13.3 mmol) at 0° C. The mixture was stirred at 0° C. for 15 minutes, and then copper (I) bromide (2.0 g, 13.8 mmol) and bromic acid (aqueous, 20 mL, 25percent) was added at 0° C. After addition completed, the reaction mixture was stirred at room temperature for 1 hour. After the reaction, it was diluted with water (200 mL) and the product was extracted with ethyl acetate (200 mL), dried over anhydrous sodium sulfate, concentrated and purified by column chromatography (silica gel, ethyl acetate/petroleum ether=1:20) to give the pure product 6-bromo-3,4-dihydronaphthalen-1(2H)-one (1.2 g, 45percent). 1H NMR (300 MHz, CDCl3): δ 7.87 (d, J=8.7 Hz, 1H), 7.44-7.42 (m, 2H), 2.93 (t, J=6.0 Hz, 2H), 2.64 (t, J=6.0 Hz, 2H), 2.15-2.11 (m, 2H).
27% With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 60℃; Inert atmosphere 6.30. Method ZPreparation of 6-Bromo-3,4-dihydronaphthalen-1(2H)-one; Under N2, t-butyl nitrite (2.05 g, 19.9 mmol) was added dropwise at room temperature to a stirred suspension of copper (II) bromide (3.56 g, 15.9 mmol) in acetonitrile (60 mL). The suspension was heated to 60° C., aniline 83 was added to the reaction then stirred at 60° C. overnight. The reaction was cooled to room temperature, quenched with 2N HCl (200 mL) then extracted thrice with diethyl ether. The combined organic layers were washed with brine, dried over MgSO4 and concentrated in vacuo to give crude product as black oil. The mixture was purified by silica gel column chromatography (ethyl acetate-hexanes gradient) to give bromide 68 (0.820 g, 27percent yield) as a white solid.

Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 4, p. 391 - 396
[2] Chemistry - A European Journal, 2018, vol. 24, # 50, p. 13150 - 13157
[3] Patent: WO2018/183370, 2018, A2, . Location in patent: Paragraph 00136
[4] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 5, p. 1284 - 1304
[5] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 1, p. 130 - 151
[6] Organic Letters, 2011, vol. 13, # 24, p. 6488 - 6491
[7] Patent: US2015/105351, 2015, A1, . Location in patent: Paragraph 0447
[8] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 11, p. 1259 - 1262
[9] Patent: WO2015/49535, 2015, A1, . Location in patent: Paragraph 0032
[10] Patent: US2014/200215, 2014, A1, . Location in patent: Paragraph 1156; 1157
[11] Patent: WO2011/156543, 2011, A2, . Location in patent: Page/Page column 32
[12] Patent: WO2011/150243, 2011, A1, . Location in patent: Page/Page column 147
[13] Patent: WO2010/65668, 2010, A1, . Location in patent: Page/Page column 147
[14] Patent: WO2013/75083, 2013, A1, . Location in patent: Paragraph 00344; 00345
[15] Patent: US9206128, 2015, B2, . Location in patent: Page/Page column 170; 171
[16] Journal of the American Chemical Society, 1980, vol. 102, p. 7910
[17] Patent: US2012/302562, 2012, A1, . Location in patent: Page/Page column 21
[18] Journal of Medicinal Chemistry, 1994, vol. 37, # 21, p. 3482 - 3491
[19] Patent: WO2010/94242, 2010, A1, . Location in patent: Example 2.1
[20] Angewandte Chemie - International Edition, 2013, vol. 52, # 51, p. 13642 - 13646[21] Angew. Chem., 2013, vol. 125, # 51, p. 13887 - 13891,5
[22] Patent: WO2016/44770, 2016, A1, . Location in patent: Page/Page column 860
[23] Tetrahedron, 2018, vol. 74, # 4, p. 433 - 440
  • 3
  • [ 19936-14-2 ]
  • [ 66361-67-9 ]
YieldReaction ConditionsOperation in experiment
55% With copper; potassium carbonate; Selectfluor In water; acetonitrile at 80℃; for 2 h; 1-(4-bromophenyl) butanol, 0.4mmolSelectfluor, 0 . 02mmolCu powder, 0.2mmolK 2 CO 3 added to 10 ml in the reaction pipe, then adding 2mLCH 3 CN:H 2 O (V:V= 150:1) as a solvent. Furthermore, for 80 °C magnetic stirring under the conditions of 2h. Furthermore, by adding the reaction liquid chromatographic silica gel spoon column the two drugs (100-200 mesh), and by reduced pressure distillation to remove the solvent, the product obtained by separation column chromatography pure product (with petroleum ether/acetic acid ethyl ester volume ratio = 6:1 as the eluant). The material is the yellow solid, yield 55percent. Characterization data: mp:44-45 °C; 1 HNMR (400MHz, CDCl 3): δ 7.89 (d, J = 8.9Hz, 1H), 7.46 7.44 (m, 2H), 2.94 (t, J = 6.2Hz, 2H), 2.65 (t, J = 6.6Hz, 2H), 2.14 (m, 2H).
Reference: [1] Patent: CN105367396, 2016, A, . Location in patent: Paragraph 0029; 0030
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 29, p. 7924 - 7927
  • 4
  • [ 228256-58-4 ]
  • [ 66361-67-9 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 21, p. 9541 - 9552,12
  • 5
  • [ 88611-67-0 ]
  • [ 66361-67-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 21, p. 3482 - 3491
  • 6
  • [ 3470-50-6 ]
  • [ 66361-67-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 24, p. 6488 - 6491
  • 7
  • [ 1078-19-9 ]
  • [ 66361-67-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 24, p. 6488 - 6491
  • 8
  • [ 66361-67-9 ]
  • [ 1337523-99-5 ]
YieldReaction ConditionsOperation in experiment
85%
Stage #1: With ammonium acetate; sodium cyanoborohydride In isopropyl alcohol at 20℃; for 26 h; Inert atmosphere; Reflux
Stage #2: With sodium hydroxide In water; isopropyl alcoholInert atmosphere
ΓΑ1 (rac)-6-Bromo-l, 2,3, 4-tetrahydronaphthalen-l -amine6-Bromo-3,4-dihydro-2H-naphthalen-l-one (9.5 g, 42.2 mmol) was suspended in 2- propanol (250 ml); then, NaBH3CN (13.3 g, 211 mmol) was added, followed by ammonium acetate (65.1 g, 844 mmol). The reaction mixture was then stirred at RT for 4 hours. It was subsequently heated up to reflux and stirring was continued for 22 hours. The reaction mixture was then cooled down to RT and poured into cold H20 (500 ml); the pH was adjusted to >10 with sodium hydroxide solution and the mixture was extracted with CH2C12 (2x 25 ml). The organic layers were dried over MgS04, filtered and concentrated in vacuo to give a crude product (9.842 g) which was purified by flash chromatography (silica gel, 100 g, 2percent to 10percent MeOH in CH2C12) to yield the title compound (8.08 g, 85percent) as light red oil. MS: 226.0 (MH+, IBr).
85% With ammonium acetate; sodium cyanoborohydride In isopropyl alcohol at 20℃; for 26 h; Reflux; Inert atmosphere [A]
(rac)-6-Bromo-1,2,3,4-tetrahydronaphthalen-1-amine
6-Bromo-3,4-dihydro-2H-naphthalen-1-one (9.5 g, 42.2 mmol) was suspended in 2-propanol (250 ml); then, NaBH3 CN (13.3 g, 211 mmol) was added, followed by ammonium acetate (65.1 g, 844 mmol).
The reaction mixture was then stirred at RT for 4 hours.
It was subsequently heated up to reflux and stirring was continued for 22 hours.
The reaction mixture was then cooled down to RT and poured into cold H2O (500 ml); the pH was adjusted to >10 with sodium hydroxide solution and the mixture was extracted with CH2Cl2 (2*25 ml).
The organic layers were dried over MgSO4, filtered and concentrated in vacuo to give a crude product (9.842 g) which was purified by flash chromatography (silica gel, 100 g, 2percent to 10percent MeOH in CH2Cl2) to yield the title compound (8.08 g, 85percent) as light red oil. MS: 226.0 (MH+, 1Br).
Reference: [1] Patent: WO2012/101011, 2012, A2, . Location in patent: Page/Page column 49
[2] Patent: US2013/18055, 2013, A1, . Location in patent: Paragraph 0305-0306
[3] Patent: WO2015/89327, 2015, A1,
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