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[ CAS No. 573-97-7 ] {[proInfo.proName]}

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Chemical Structure| 573-97-7
Chemical Structure| 573-97-7
Structure of 573-97-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 573-97-7 ]

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Product Details of [ 573-97-7 ]

CAS No. :573-97-7 MDL No. :MFCD00003869
Formula : C10H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :FQJZPYXGPYJJIH-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :11316
Synonyms :

Calculated chemistry of [ 573-97-7 ]      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 : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0387 mg/ml ; 0.000173 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.161 mg/ml ; 0.000723 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 : 1.18

Safety of [ 573-97-7 ]

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

Application In Synthesis of [ 573-97-7 ]

* 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 [ 573-97-7 ]

[ 573-97-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 573-97-7 ]
  • [ 219834-96-5 ]
  • 2
  • [ 573-97-7 ]
  • [ 66996-59-6 ]
  • 3
  • [ 573-97-7 ]
  • [ 501-65-5 ]
  • [ 175278-00-9 ]
  • 2,3-diphenyl-4-(trifluoromethoxy)-2'H-spiro[indene-1,1'-naphthalen]-2'-one [ No CAS ]
  • 4
  • [ 62171-59-9 ]
  • [ 573-97-7 ]
  • 3,3-dimethyl-2,3-dihydro-2'H-spiro[indene-1,1'-naphthalen]-2'-one [ No CAS ]
  • 2-(2-(tert-butyl)phenyl)-8,8-dimethylbicyclo[4.2.0]octa-1,3,5-triene [ No CAS ]
  • 5
  • [ 3107-19-5 ]
  • [ 573-97-7 ]
  • 1-bromo-2-(2,6-dichloro-4-nitrophenoxy)naphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
83.1% Add 1-bromo-2-naphthol (4.01g, 18mmol), potassium carbonate (4.14g, 30mmol) and anhydrous N,N-dimethylformamide (20mL) were added to a 100mL single-necked bottle, After stirring at 25 C for 30 minutes, A solution of <strong>[3107-19-5]4-fluoro-3,5-dichloro-1-nitrobenzene</strong> (3.13g, 15mmol) in N,N-dimethylformamide (10mL) was added dropwise, After the dropwise addition, the reaction was carried out at 100 C for 10 hours under the protection of nitrogen. After the reaction was completed, the reaction mixture was cooled to 25 C and poured into ice water (100 mL) and stirred vigorously for 30 minutes, A solid precipitated, filtered, and the filter cake was washed with water (100mL x 3), Drying gave 5.12 g of yellow solid, yield: 83.1%.
76.1% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 15h;Inert atmosphere; 1-Bromonaphthol (5 g, 22.5 mmol), <strong>[3107-19-5]3,5-dichloro-4-fluoronitrobenzene</strong> (7.6 g, 34 mmol), potassium carbonate (6.2 g, 45 mmol), and 80 mL of dry N, N-di Add 250mL of methylformamideIn a one-necked flask, a reaction was carried out at 90 C for 15 hours under a nitrogen atmosphere. At the end of the reaction, it was cooled to room temperature, added ice water and stirred vigorously, and a solid precipitated.Suction filter and wash the filter cake (30mL x3) with water, dry,7 g of a pale yellow solid was obtained, yield: 76.1%.
  • 6
  • [ 573-97-7 ]
  • [ 158690-56-3 ]
  • C17H20BrNO3 [ No CAS ]
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