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[ CAS No. 66217-20-7 ] {[proInfo.proName]}

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Chemical Structure| 66217-20-7
Chemical Structure| 66217-20-7
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Product Details of [ 66217-20-7 ]

CAS No. :66217-20-7 MDL No. :MFCD01568860
Formula : C14H15BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LIQQRPRDWMYCPK-UHFFFAOYSA-N
M.W : 279.17 Pubchem ID :3798414
Synonyms :

Calculated chemistry of [ 66217-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.56
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 5.09
Log Po/w (WLOGP) : 4.78
Log Po/w (MLOGP) : 4.3
Log Po/w (SILICOS-IT) : 4.69
Consensus Log Po/w : 4.45

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.98
Solubility : 0.00295 mg/ml ; 0.0000106 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00262 mg/ml ; 0.0000094 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.26
Solubility : 0.000152 mg/ml ; 0.000000545 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 66217-20-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66217-20-7 ]

* 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 [ 66217-20-7 ]

[ 66217-20-7 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 109-65-9 ]
  • [ 15231-91-1 ]
  • [ 66217-20-7 ]
  • 2
  • [ 124-38-9 ]
  • [ 66217-20-7 ]
  • [ 24495-07-6 ]
  • 3
  • [ 402-43-7 ]
  • [ 66217-20-7 ]
  • 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene [ No CAS ]
  • 4
  • [ 66217-20-7 ]
  • [ 586-78-7 ]
  • [ 100807-86-1 ]
  • 5
  • [ 66217-20-7 ]
  • [ 544-92-3 ]
  • [ 66217-27-4 ]
  • 7
  • [ 66217-20-7 ]
  • [ 272-12-8 ]
  • 2-(6-Butoxy-naphthalen-2-yl)-thieno[2,3-c]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.31 g (92%) A. 2-Bromo-6-butoxynaphthalene An oil dispersion of 480 mg (50%, 10 mmol, Alfa) of sodium hydride was washed three times with petroleum ether then the residue covered with 5 ml of dry THF. To the resulting stirred slurry was added dropwise a solution of 2.00 g (8.97 mmol, Aldrich) of 6-bromo-2-naphthol, in 10 ml of THF over 10 minutes. The reaction mixture was stirred for 30 minutes then 1.70 g (9.23 mmol, Aldrich) of 1-iodobutane and 15 ml of sieve-dried DMF were added. The resulting solution was heated to 60 for two hours, then cooled, added to 100 ml of H2 O and extracted with 50 ml of petroleum ether. The organic extract was washed with an additional 100 ml of H2 O, dried (MgSO4) and concentrated in vacuo to give a solid. The crude material was purified by flash chromatography (15*5 cm, pet ether) to afford 2.31 g (92%) of title compound as a white solid, m.p. 48-50. 60 MHz 1 H NMR (CDCl3) 0.73-2.20 (m, H, --(CH2)2 CH3) 4.05 (t, J=6, 2H, --OCH2 --) 7.00-8.00 (m, 6H, aromatic) TLC: Rf (silica gel, 1:9 Et2 O/pet ether)=0.63, PMA and UV, homogeneous
2.31 g (92%) A. 2-Bromo-6-butoxynaphthalene An oil dispersion of 480 mg (50%, 10 mmol, Alfa) of sodium hydride was washed three times with petroleum ether then the residue covered with 5 ml of dry THF. To the resulting stirred slurry was added dropwise a solution of 2.00 g (8.97 mmol, Aldrich) of 6-bromo-2-naphthol, in 10 ml of THF over 10 minutes. The reaction mixture was stirred for 30 minutes then 1.70 g (9.23 mmol, Aldrich) of 1-iodobutane and 15 ml of sieve-dried DMF were added. The resulting solution was heated to 60 for two hours, then cooled, added to 100 ml of H2 O and extracted with 50 ml of petroleum ether. The organic extract was washed with an additional 100 ml of H2 O, dried (MgSO4) and concentrated in vacuo to give a solid. The crude material was purified by flash chromatography (15*5 cm, pet ether) to afford 2.31 g (92%) of title compound as a white solid, m.p. 48-50. 60 MHz 1 H NMR (CDCl3) 0.73-2.20 (m, 7H, --(CH2)2 CH3), 4.05 (t, J=6, 2H, --OCH2 --), 7.00-8.00 (m, 6H, aromatic).
  • 9
  • [ 66217-20-7 ]
  • 2-(6'-n-butoxynaphthalen-2'-yl)-N-methylthieno[2,3-c]pyridinium tetrafluoroborate [ No CAS ]
  • 10
  • [ 66217-20-7 ]
  • 3-(6-butoxy-2-naphthyl)-2-cyanopropenenitrile [ No CAS ]
  • 11
  • [ 66217-20-7 ]
  • (E)-3-(6-Butoxy-naphthalen-2-yl)-2-cyano-acrylic acid ethyl ester [ No CAS ]
  • 12
  • [ 66217-20-7 ]
  • [ 104880-45-7 ]
  • 13
  • [ 66217-20-7 ]
  • 6-Butoxy-naphthalene-2-carboxamidine [ No CAS ]
  • 14
  • [ 15231-91-1 ]
  • butyl halide [ No CAS ]
  • [ 66217-20-7 ]
  • 15
  • [ 66217-20-7 ]
  • N-(6-butoxynaphthalen-2-yl)prop-2-enamide [ No CAS ]
  • 16
  • [ 66217-20-7 ]
  • 6-butoxynaphthalen-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With Benzophenone imine; tris-(dibenzylideneacetone)dipalladium(0); potassium-t-butoxide; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 3.0h;Inert atmosphere; Under N2, to a solution of 2- bromo-6-butoxynaphthalene (1.2 g, 4.30 mmol) in toluene (20 mL) was added diphenylmethanimine (0.94 g, 5.10 mmol), t-BuOK (1.45 g, 12.90 mmol), BINAP (1.07 g, 1.70 mmol) and Pd2(dba)3 (0.79 g, 0.80 mmol). The reaction mixture was stirred at 100C for 3 h. The reaction mixture was cooled to rt and H2O (100 mL) was added, extracted with EtOAc (40 mL x 3) and the combined organic phases were washed with brine (20 mL x 3), dried over anhydrous sodium sulfate, and concentrated in vacuo. The residue in TFA (30 mL) was refluxed for 18 h. The solvent was removed under reduced pressure. NaHCO3 (aq.) (100 mL) was added and extracted with EtOAc (50 mL x 3). The combined organic phases were washed with brine (10 mL x 3), dried over anhydrous sodium sulfate, and concentrated in vacuo. The residue was purified by Flash chromatography (eluent: 50% EtOAc in PE) to afford 6-butoxynaphthalen-2-amine (0.845 g, 94% purity, 86% yield) as a yellow oil. [M +H] + m/z 216.13, found 216.05.
With Benzophenone imine; tris-(dibenzylideneacetone)dipalladium(0); potassium-t-butoxide; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 3.0h;Inert atmosphere; Under N2, to a solution of 2- bromo-6-butoxynaphthalene (1.2 g, 4.30 mmol) in toluene (20 mL) was added diphenylmethanimine (0.94 g, 5.10 mmol), t-BuOK (1.45 g, 12.90 mmol), BINAP (1.07 g, 1.70 mmol) and Pd2(dba)3 (0.79 g, 0.80 mmol). The reaction mixture was stirred at 100C for 3 h. The reaction mixture was cooled to rt and H2O (100 mL) was added, extracted with EtOAc (40 mL x 3) and the combined organic phases were washed with brine (20 mL x 3), dried over anhydrous sodium sulfate, and concentrated in vacuo. The residue in TFA (30 mL) was refluxed for 18 h. The solvent was removed under reduced pressure. NaHCO3 (aq.) (100 mL) was added and extracted with EtOAc (50 mL x 3). The combined organic phases were washed with brine (10 mL x 3), dried over anhydrous sodium sulfate, and concentrated in vacuo. The residue was purified by Flash chromatography (eluent: 50% EtOAc in PE) to afford 6-butoxynaphthalen-2-amine (0.845 g, 94% purity, 86% yield) as a yellow oil. [M +H] + m/z 216.13, found 216.05.
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