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[ CAS No. 90-47-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 90-47-1
Chemical Structure| 90-47-1
Structure of 90-47-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90-47-1 ]

CAS No. :90-47-1 MDL No. :MFCD00005060
Formula : C13H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JNELGWHKGNBSMD-UHFFFAOYSA-N
M.W : 196.20 Pubchem ID :7020
Synonyms :

Calculated chemistry of [ 90-47-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.99
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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0257 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0388 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00101 mg/ml ; 0.00000513 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 90-47-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90-47-1 ]

* 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.

  • Upstream synthesis route of [ 90-47-1 ]
  • Downstream synthetic route of [ 90-47-1 ]

[ 90-47-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 90-47-1 ]
  • [ 56341-31-2 ]
  • [ 40102-85-0 ]
YieldReaction ConditionsOperation in experiment
41% at 100℃; for 5 h; Inert atmosphere Example 1Synthesis of Example Compound A-7[0143][Chem. 19]C6H5Me/EtOH/Na2C03a<7. A - 7[0144] To a 100 mL round-bottomed flask, the following reagents and solvents were placed.Xanthone : 5.0 g (26 mmol)Bromine: 16 g (102 mmol)Iodine: 50 mg (0.20 mmol)Acetic acid: 20 mL[0145] The resulting reaction solution was refluxed for 5 hours at 100 °C under heating and stirring in nitrogen. Upon completion of the reaction, chloroform and a saturated aqueous sodium sulfite solution were added to the reaction solution and stirring was continued until the color of bromine was lost. The organic layer was separated, washed with a saturated aqueous sodium carbonate solution, dried with magnesium sulfate, and filtered. The solvent in the filtrate was distilled away at a reduced pressure. The precipitated solid was purified with a silica gel column (toluene: 100percent). As a result, 2.9 g (yield: 41percent) of 2- bromoxanthone and 2.2 g (yield: 25percent) of 2 , 7-dibromoxanthone were obtained.
Reference: [1] Heterocycles, 2011, vol. 83, # 5, p. 1077 - 1091
[2] Patent: WO2012/60234, 2012, A1, . Location in patent: Page/Page column 40-41
  • 2
  • [ 90-47-1 ]
  • [ 56341-31-2 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1063
  • 3
  • [ 90-47-1 ]
  • [ 75-24-1 ]
  • [ 19814-75-6 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 24, p. 8902 - 8906
  • 4
  • [ 129-00-0 ]
  • [ 85-44-9 ]
  • [ 90-47-1 ]
  • [ 629-62-9 ]
  • [ 629-97-0 ]
  • [ 630-01-3 ]
  • [ 629-59-4 ]
  • [ 544-76-3 ]
  • [ 112-34-5 ]
  • [ 97-87-0 ]
  • [ 629-94-7 ]
  • [ 638-67-5 ]
  • [ 646-31-1 ]
  • [ 629-99-2 ]
  • [ 203-63-4 ]
  • [ 128-37-0 ]
  • [ 84-66-2 ]
  • [ 84-74-2 ]
  • [ 203-64-5 ]
  • [ 85-68-7 ]
  • [ 4371-26-0 ]
  • [ 16162-34-8 ]
  • [ 57-10-3 ]
Reference: [1] Patent: US2008/242875, 2008, A1, . Location in patent: Page/Page column 5-8; 15-16
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