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[ CAS No. 36075-68-0 ] {[proInfo.proName]}

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Chemical Structure| 36075-68-0
Chemical Structure| 36075-68-0
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Product Details of [ 36075-68-0 ]

CAS No. :36075-68-0 MDL No. :MFCD08063210
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :IDGLXERCZWXTCV-UHFFFAOYSA-N
M.W : 222.08 Pubchem ID :39346120
Synonyms :

Calculated chemistry of [ 36075-68-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.07

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 : 0.0292 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.142 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 36075-68-0 ]

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

Application In Synthesis of [ 36075-68-0 ]

* 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 [ 36075-68-0 ]
  • Downstream synthetic route of [ 36075-68-0 ]

[ 36075-68-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 23432-44-2 ]
  • [ 36075-68-0 ]
YieldReaction ConditionsOperation in experiment
95% With phosphorus tribromide In N,N-dimethyl-formamide at 20℃; Inert atmosphere Into a 100-mL round-bottom flask, was placed 8-methylquinolin-4-ol (500 mg, 3.14 mmol, 1.00 equiv), N,N-dimethylformamide (20 mL). This was followed by the addition of tribromophosphane (851 mg, 3.14 mmol, 1.20 equiv) dropwise with stirring at room temperature. The resulting solution was stirred for 15 hours at room temperature. The reaction was then quenched by the addition of water/ice (100 mL). The pH value of the solution was adjusted to 10 with NaOH (2 mol/L). The precipitated solids were collected by filtration. This resulted in 660 mg (95percent) of 4-bromo-8-methylquinoline as a light yellow solid. MS (ES, m/z) [M+l] : 222&224.
Reference: [1] Patent: WO2017/205296, 2017, A1, . Location in patent: Paragraph 669
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