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[ CAS No. 19063-56-0 ] {[proInfo.proName]}

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Chemical Structure| 19063-56-0
Chemical Structure| 19063-56-0
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Product Details of [ 19063-56-0 ]

CAS No. :19063-56-0 MDL No. :MFCD00152014
Formula : C9H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PFJPBLFPJISXMF-UHFFFAOYSA-N
M.W : 225.04 Pubchem ID :14216093
Synonyms :

Calculated chemistry of [ 19063-56-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.18
TPSA : 30.21 Ų

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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0697 mg/ml ; 0.00031 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.274 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.00761 mg/ml ; 0.0000338 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 19063-56-0 ]

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 [ 19063-56-0 ]

* 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.

  • Upstream synthesis route of [ 19063-56-0 ]
  • Downstream synthetic route of [ 19063-56-0 ]

[ 19063-56-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 617-48-1 ]
  • [ 591-20-8 ]
  • [ 19063-56-0 ]
YieldReaction ConditionsOperation in experiment
34% at 0 - 120℃; for 6 h; Inert atmosphere Synthesis of 7-Bromocoumarin 98percent H2SO4 (6.5 mL) was added dropwise to a mixture of 3-bromophenol (5.00 g, 28.9 mmol) and DL-malic acid (2.60 g, 19.4 mmol) at 0° C. The resulting solution was heated at 120° C. for 6 hours. The reaction mixture was poured into crushed ice, and precipitated solids were collected by filtration. The filter cake was washed thoroughly with water in order to remove residual H2SO4. The solid was dissolved in CH2Cl2, dried over anhydrous MgSO4, and concentrated under vacuum. A white powder (yield: 34percent) was obtained by silica gel column purification (CH2Cl2:n-hexane=1:1 (v/v)). 1H NMR (400 MHz, CDCl3) δ: 6.44 (d, J=9.6 Hz, 1H), 7.33-7.43 (m, 2H), 7.52 (d, J=2.0 Hz, 1H), 7.66 (d, J=9.6 Hz, 1H). 13C NMR (75 MHz, CDCl3) δ: 117.01, 117.90, 120.29, 125.93, 128.02, 128.97, 142.92, 154.40, 160.01.
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 19, p. 7516 - 7526
[2] Chinese Journal of Chemistry, 2015, vol. 33, # 7, p. 723 - 728
[3] Journal of Materials Chemistry C, 2016, vol. 4, # 20, p. 4556 - 4567
[4] Patent: US2017/253794, 2017, A1, . Location in patent: Paragraph 0016; 0067; 0068
[5] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 351, p. 108 - 114
  • 2
  • [ 201230-82-2 ]
  • [ 1510865-23-2 ]
  • [ 19063-56-0 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 21, p. 5404 - 5407
  • 3
  • [ 1438410-03-7 ]
  • [ 19063-56-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 9, p. 3100 - 3109
  • 4
  • [ 93-35-6 ]
  • [ 19063-56-0 ]
Reference: [1] Synthesis, 2005, # 4, p. 547 - 550
  • 5
  • [ 108530-10-5 ]
  • [ 19063-56-0 ]
Reference: [1] Synthesis, 2005, # 4, p. 547 - 550
  • 6
  • [ 22532-62-3 ]
  • [ 96-34-4 ]
  • [ 19063-56-0 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 9, p. 1666 - 1678
  • 7
  • [ 858855-11-5 ]
  • [ 292638-85-8 ]
  • [ 19063-56-0 ]
Reference: [1] Heterocyclic Communications, 2010, vol. 16, # 2-3, p. 113 - 120
  • 8
  • [ 190788-61-5 ]
  • [ 19063-56-0 ]
Reference: [1] Synthesis, 2005, # 4, p. 547 - 550
  • 9
  • [ 22532-62-3 ]
  • [ 1099-45-2 ]
  • [ 19063-56-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 10, p. 2170 - 2173
  • 10
  • [ 22532-62-3 ]
  • [ 19063-56-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 9, p. 3100 - 3109
[2] Advanced Synthesis and Catalysis, 2017, vol. 359, # 14, p. 2352 - 2357
[3] Advanced Synthesis and Catalysis, 2017, vol. 359, # 14, p. 2352 - 2357
  • 11
  • [ 1510865-23-2 ]
  • [ 19063-56-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 14, p. 2352 - 2357
[2] Advanced Synthesis and Catalysis, 2017, vol. 359, # 14, p. 2352 - 2357
  • 12
  • [ 617-48-1 ]
  • [ 591-20-8 ]
  • [ 19063-56-0 ]
  • [ 38169-99-2 ]
Reference: [1] Monatshefte fuer Chemie, 1987, vol. 118, p. 871 - 874
  • 13
  • [ 105837-04-5 ]
  • [ 19063-56-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 9, p. 3100 - 3109
  • 14
  • [ 591-20-8 ]
  • [ 110-16-7 ]
  • [ 19063-56-0 ]
  • [ 38169-99-2 ]
Reference: [1] Monatshefte fuer Chemie, 1988, vol. 119, p. 1333 - 1339
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