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[ CAS No. 15231-91-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15231-91-1
Chemical Structure| 15231-91-1
Structure of 15231-91-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15231-91-1 ]

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Product Details of [ 15231-91-1 ]

CAS No. :15231-91-1 MDL No. :MFCD00004081
Formula : C10H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :YLDFTMJPQJXGSS-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :27144
Synonyms :

Calculated chemistry of [ 15231-91-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.67
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0447 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.205 mg/ml ; 0.000918 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0098 mg/ml ; 0.000044 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 15231-91-1 ]

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

Application In Synthesis of [ 15231-91-1 ]

* 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 [ 15231-91-1 ]

[ 15231-91-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 15231-91-1 ]
  • [ 7499-66-3 ]
YieldReaction ConditionsOperation in experiment
94% With ammonium bisulfite; ammonia; water; at 150℃; for 48h; 6-bromonaphthalen-2-amine (15)6-Bromonaphthalen-2-ol (1.5 g, 6.7 mmol) was heated with ammonium hydroxide (10ml) and ammonium sulfite (3.5 g, 26 mmol) in a seal tube at 150 0C for 48 h. After cooling to room temperature, ethyl acetate was added and organic layer was separated, washed with brine, dried over anhydrous sodium sulfate and evaporated to obtain crude product 15 (1.4 g, Y; 94 %), which was pure enough and can be used directly for next step without further purification. 1H NMR (CDCl3): delta 7.84 (IH, br), 7.56 (IH, d, J= 9.6 Hz), 7.43 (2H, m), 6.95 (2H, m), 3.87 (2H, b). Leigh C. Anderson and Donald G. Thomas: Quinoidation of Triaryl Compounds - Hydroxynaphthyldiphenylcarbinols J. Am. Chem. Soc; 65; 1943; 239, 241.
33% With ammonium bisulfite; ammonia; In water; at 190℃; for 24h; Preparation of 6-Bromonaphthalen-2-amine (9) 6-Bromo-2-naphthol (2.0 g, 9 mmol), ammonium sulfite (10.4 g, 90 mmol) and 10 mL of ammonia solution were sealed in a tube. The reaction mixture was heated at 190 C. for 24 hrs and allowed to cool to room temperature, the reaction mixture was extracted with EtOAc. HCl (10%) was added to the organic layer to give a precipitate. After filtration, the solid was dissolved in 10% of Na2CO3 and extracted with EtOAc, the organic layer was dried over Na2SO4. The solvent was removed under reduced pressure to give the product as yellow solid (0.67 g, 33%). MS [M++43]=265, LC-MS: tR=20.14 min.
21% With ammonium hydroxide; ammonium sulfite monohydrate; In water; at 120℃; for 17h; General procedure: Ammonium hydroxide aqueous solution ( 841mg, 27.8 mmol, 2 equiv.) was added to a freshly prepared aqueous solution of ammonium sulfite monohydrate (3.2 g, 27.8 mmol, 2 equiv.) in a 35 ml high pressure reaction vessel. Appropriate 2-naphthol analog (1a or 1b) (13.9 mmol, 1 equiv.) was added, and the mixture was stirred for 17 h at 120 C. The reaction mixture was filtered and the precipitate was washed with cold 5% aq. NaOH and then dissolved in DCM. The organic layer was again washed with 5% aq. NaOH (3×30 mL) and dried over anh. sodium sulfate to afford 2-naphthylamines after the removal of solvent in vacuo.
  • 2
  • [ 15231-91-1 ]
  • [ 4163-60-4 ]
  • [ 15572-30-2 ]
  • 3
  • [ 109-65-9 ]
  • [ 15231-91-1 ]
  • [ 66217-20-7 ]
  • 4
  • [ 15231-91-1 ]
  • [ 7664-41-7 ]
  • 4>2SO3 [ No CAS ]
  • [ 7499-66-3 ]
  • 8
  • [ 15231-91-1 ]
  • [ 175883-62-2 ]
  • [ 550998-12-4 ]
YieldReaction ConditionsOperation in experiment
1.56 g (73%) 6-(4-Methoxy-2-methylphenyl)-2-naphthol The title compound was prepared by reacting 6-bromo-2-naphthol (1.8 g, 5.4 mmol) with <strong>[175883-62-2]4-methoxy-3-methylphenylboronic acid</strong> (1.74 g, 7.0 mmol) according to method A to yield 1.56 g (73%) of yellowish solid: mp 124-126 C.; 1H NMR (DMDO-d6): delta 2.25(3H,s), 3.78 (3H, s), 6.85 (1H, dd, J=8.35 Hz, J=2.56 Hz), 6.90 (1H, d, J=2.37 Hz), 7.09 (1H, dd, J=8.75 Hz, J=2.25 Hz), 7.13 (1H, s), 7.20 (1H, d, J=8.33 Hz), 7.35 (1H, dd, J=8.39 Hz, J=1.37 Hz), 7.67 (1H,s), 7.70 (1H, d, J=8.53 Hz), 7.78 (1H, d, J=8.78 Hz), 9.74 (1H, s); MS (ESI) m/z263 (M-H)-. Anal. for C18H16O2: Calc'd: C: 81.79H: 6.10 Found: C: 81.43H: 6.01
  • 9
  • [ 15231-91-1 ]
  • [ 34667-88-4 ]
  • [ 526218-63-3 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; In methanol; acetonitrile; Production Example 6-1 2-(6-bromo-2-naphthyloxy)-4-nitrobenzonitrile After heating to reflux <strong>[34667-88-4]2-fluoro-4-nitrobenzonitrile</strong> (1 g), 6-bromo-2-naphthol (1.41 g), potassium fluoride/alumina (0.7 g) and 18-crown-6 (0.16 g) in acetonitrile, the mixture was reacted for 12 hours. It was then cooled to room temperature, the insoluble portion was filtered using celite, the ethyl acetate layer was washed with water and saturated saline and then dried over magnesium sulfate, and the solvent was distilled off. Methanol was added to the residue for crystallization to obtain 1.43 g of 2-(6-bromo-2-naphthyloxy)-4-nitrobenzonitrile. 1H-NMR (CDCl3) delta:7.31 (1H, dd, J=2.4, 8.8 Hz), 7.54 (1H, d, J=2.0 Hz), 7.62-7.70 (3H, m), 7.88 (1H, s), 7.90 (1H, s), 8.01 (1H, dd, J=2.0, 8.4 Hz), 8.08 (1H, s).
  • 10
  • [ 15231-91-1 ]
  • [ 768-95-6 ]
  • [ 128272-29-7 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In diethyl ether; n-heptane; dichloromethane; (a) Preparation of 3-(1-adamantyl)-6-bromo-2-naphthol 56 g (0.25 mol) of 6-bromo-2-naphthol, 38.2 g (0.25 mol) of 1-adamantanol and 500 ml of a mixture of dichloromethane and heptane (40/60) were introduced into a round-bottomed flask. 15 ml of concentrated sulfuric acid were added and the reaction mixture was stirred at room temperature for 48 hours. The solid was filtered off, washed with heptane (3*100 ml) and dissolved in ethyl ether and the organic phase was washed with water, separated by settling, dried over magnesium sulfate and evaporated. 60.1 g (67%) of the expected compound were collected, which compound had a melting point of 215-6 C.
With hydrogenchloride; In n-heptane; dichloromethane; water; (a) Synthesis of 7-(1-adamantyl)-6-hydroxy-2-bromonaphthalene: 22.3 g (0.1 mol) of 6-bromo-2-naphthol, 15.2 g (0.1 mol) of 1-adamantanol and 100 ml of dichloromethane were introduced into a round-bottomed flask. 5.5 ml of concentrated hydrochloric acid were added and the mixture was stirred at room temperature for twelve hours. The mixture was evaporated to dryness and the residue was taken up in water and neutralized with sodium bicarbonate. The resulting mixture was extracted with ethyl acetate and the organic phase was separated out after settling of the phases had taken place, dried over magnesium sulfate and evaporated. The residue obtained was triturated in a mixture of dichloromethane and heptane (30/70), filtered and dried. 19 g (53%) of the expected compound, with a melting point of 215-6 C., were collected.
  • 11
  • [ 15231-91-1 ]
  • [ 22635-62-7 ]
  • [ 128272-29-7 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In hexane; n-heptane; water; ethyl acetate; EXAMPLE 9 Preparation of 7-(1-adamantyl)-6-hydroxy-2-bromonaphthalene In a 100 ml flask, under a nitrogen atmosphere, are placed 2 g of 1-acetoxyadamantane and 20 ml of n-heptane, and 0.5 g of concentrated sulfuric acid is introduced drop by drop. At a temperature of about 22.C, 2.3 of 6-hydroxy-2-bromonaphthalene are added slowly and the mixture is left in vigorous agitation. The solvent is eliminated by filtration and the solid residue in suspension in the water is collected. The residue is filtered and then washed until neutrality is obtained. The resulting reddish solid is washed again with hexane until a colorless filtrate is obtained. After drying in a vacuum oven for 24 hours at 30 C one obtains a raw product which is chromatographed with a silica column using an ethyl acetate and hexane mixture of 1:9 as the eluent. After evaporation of the solvents, 1.3 g of desired raw product were obtained (Melting point: 218-224 C.).
  • 12
  • [ 15231-91-1 ]
  • butyl halide [ No CAS ]
  • [ 66217-20-7 ]
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