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[ CAS No. 36023-06-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36023-06-0
Chemical Structure| 36023-06-0
Chemical Structure| 36023-06-0
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Product Details of [ 36023-06-0 ]

CAS No. :36023-06-0 MDL No. :MFCD16619426
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :PYLZPPOBCRUWJX-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :51063033
Synonyms :

Calculated chemistry of [ 36023-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0578 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.253 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 36023-06-0 ]

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 [ 36023-06-0 ]

* 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 [ 36023-06-0 ]
  • Downstream synthetic route of [ 36023-06-0 ]

[ 36023-06-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4964-76-5 ]
  • [ 36023-06-0 ]
YieldReaction ConditionsOperation in experiment
93.1% With N-Bromosuccinimide In dichloromethane at 20℃; for 12 h; Inert atmosphere 4.2 g of RL-0107 was placed in a 100 mL three-necked flask, and N-bromosuccinimide (NBS) was added thereto. Further, 60 mL of dichloromethane was added, and argon gasReplacement was done. The reaction was further carried out at room temperature for 12 hours. After completion of the reaction, sodium thiosulfate (Na2S 2 O 3) was added and extracted with a water / ethyl acetate system. The organic layer was collected, dried over anhydrous magnesium sulfateAfter drying, the solvent was removed and purified by column chromatography to obtain 5.9 g of RL-0106(Yield: about 93.1percent).
Reference: [1] Chemical Communications, 2017, vol. 53, # 31, p. 4339 - 4341
[2] Patent: JP2018/118935, 2018, A, . Location in patent: Paragraph 0099; 0100
[3] Journal of the American Chemical Society, 2016, vol. 138, # 33, p. 10413 - 10416
  • 2
  • [ 90224-71-8 ]
  • [ 74-88-4 ]
  • [ 36023-06-0 ]
Reference: [1] Patent: WO2010/54006, 2010, A1, . Location in patent: Page/Page column 53
  • 3
  • [ 536-90-3 ]
  • [ 36023-06-0 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 31, p. 4339 - 4341
[2] Patent: JP2018/118935, 2018, A,
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