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[ CAS No. 18982-54-2 ] {[proInfo.proName]}

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Chemical Structure| 18982-54-2
Chemical Structure| 18982-54-2
Structure of 18982-54-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18982-54-2 ]

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Product Details of [ 18982-54-2 ]

CAS No. :18982-54-2 MDL No. :MFCD00004600
Formula : C7H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IOWGHQGLUMEZKG-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :72850
Synonyms :

Calculated chemistry of [ 18982-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.27
TPSA : 20.23 ?2

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.18 mg/ml ; 0.00628 mol/l
Class : Soluble
Log S (Ali) : -1.25
Solubility : 10.5 mg/ml ; 0.0559 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.156 mg/ml ; 0.000832 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 18982-54-2 ]

Signal Word:Warning Class:
Precautionary Statements:P273 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18982-54-2 ]

* 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 [ 18982-54-2 ]

[ 18982-54-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 18982-54-2 ]
  • [ 6609-57-0 ]
  • 1-(2-Ethoxy-phenyl)-1,3-dihydro-isobenzofuran-1-ylamine [ No CAS ]
  • 2
  • [ 18982-54-2 ]
  • argon [ No CAS ]
  • [ 224311-51-7 ]
  • [ 98-80-6 ]
  • [ 2928-43-0 ]
YieldReaction ConditionsOperation in experiment
153 mg (83%) With potassium fluoride;palladium diacetate; In tetrahydrofuran; EXAMPLE 35 Synthesis of 2-hydroxymethylbiphenyl An oven dried resealable Schlenk tube was evacuated and backfilled with argon and charged with palladium acetate (2.2 mg, 0.01 mmol, 1.0 mol percent), 2-(di-tert-butylphosphino)biphenyl (6.0 mg, 0.02 mmol, 2.0 mol percent), phenylboronic acid (183 mg, 1.5 mmol), potassium fluoride (174 mg, 3.0 mmol), and 2-bromobenzyl alcohol (187 mg, 1.0 mmol). The tube was evacuated and backfilled with argon, and THF (1 mL) was added through a rubber septum. The tube was sealed with a teflon screwcap, and the reaction mixture was stirred at room temperature until the starting aryl bromide had been completely consumed as judged by GC analysis. The reaction mixture was then diluted with ether (30 mL), filtered through celite, and concentrated. The crude material was purified by flash chromatography on silica gel to afford 153 mg (83percent) of the title compound.
153 mg (83%) With potassium fluoride;palladium diacetate; In tetrahydrofuran; Example 35 Synthesis of 2-hydroxymethylbiphenyl An oven dried resealable Schlenk tube was evacuated and backfilled with argon and charged with palladium acetate (2.2 mg, 0.01 mmol, 1.0 mol percent), 2-(di-tert-butylphosphino)biphenyl (6.0 mg, 0.02 mmol, 2.0 mol percent), phenylboronic acid (183 mg, 1.5 mmol), potassium fluoride (174 mg, 3.0 mmol), and 2-bromobenzyl alcohol (187 mg, 1.0 mmol). The tube was evacuated and backfilled with argon, and THF (1 mL) was added through a rubber septum. The tube was sealed with a teflon screwcap, and the reaction mixture was stirred at room temperature until the starting aryl bromide had been completely consumed as judged by GC analysis. The reaction mixture was then diluted with ether (30 mL), filtered througth celite, and concentrated. The crude material was purified by flash chromatography on silica gel to afford 153 mg (83percent) of the title compound.
  • 3
  • [ 18982-54-2 ]
  • [ 331-62-4 ]
  • 3-(o-Bromobenzyloxy)4-methoxybenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% In N,N-dimethyl-formamide; mineral oil; (a) 3-(o-Bromobenzyloxy)4-methoxybenzonitrile To a solution of 2-bromobenzyl alcohol (16.50 g, 88.2 mmol) in DMF (100 ml) was added sodium hydride (60percent dispersion in mineral oil, 2.94 g, 73.5 mmol) and this was followed by <strong>[331-62-4]3-fluoro-4-methoxybenzonitrile</strong> (8.88 g, 58.8 mmol) and the resulting mixture was heated to 90° C. for 2 h under N2. After cooling, the mixture was partitioned between ether and H2 O, the organic layer washed sequentially with 0.5N HCl and saturated brine and then dried over MgSO4. Trituration with ether/pentane (1/, v/v) afforded the subtitle compound as an off-white solid (13.35 g, 71percent). Rf 0.27 (hexane/EtOAc 5/1, v/v). MS m/z 318, 320 (MH+).
  • 4
  • [ 18982-54-2 ]
  • [ 216019-28-2 ]
  • [ 1037085-36-1 ]
  • 5
  • [ 1025707-93-0 ]
  • [ 18982-54-2 ]
  • [ 304669-40-7 ]
  • 6
  • [ 1025707-93-0 ]
  • [ 18982-54-2 ]
  • [ 304669-40-7 ]
  • [ 139697-95-3 ]
  • 7
  • [ 1025707-93-0 ]
  • [ 18982-54-2 ]
  • [ 139697-95-3 ]
  • 8
  • [ 18982-54-2 ]
  • [ 126617-98-9 ]
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