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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66217-20-7
Chemical Structure| 66217-20-7
Structure of 66217-20-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 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   1~15

  • 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 ]
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