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[ CAS No. 200064-11-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 200064-11-5
Chemical Structure| 200064-11-5
Chemical Structure| 200064-11-5
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Product Details of [ 200064-11-5 ]

CAS No. :200064-11-5 MDL No. :MFCD02681930
Formula : C9H11BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :NKJIYYDCYKUWNB-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :10966724
Synonyms :

Calculated chemistry of [ 200064-11-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.66
TPSA : 25.36 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.545 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (Ali) : -1.78
Solubility : 4.08 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.207 mg/ml ; 0.000853 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 200064-11-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 200064-11-5 ]

* 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 [ 200064-11-5 ]
  • Downstream synthetic route of [ 200064-11-5 ]

[ 200064-11-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 73183-34-3 ]
  • [ 200064-11-5 ]
  • [ 485799-04-0 ]
YieldReaction ConditionsOperation in experiment
79%
Stage #1: With potassium acetate In N,N-dimethyl-formamide at 0 - 80℃; for 0.166667 h;
Stage #2: at 80℃; for 10 h;
To a solution of 4,4,5, 5-tetramethyl- 2-(4,4,5,5-tetramethyl- 1,3.2- ioxaborolan-2-yl)) -1,3,2-dioxaborolane (1.25g, 4.92mmol) in DMF (1OmL) at O0C was added KOAc (1.21g, 12.3mmol) and Pd(dppf)Cl2.CH2Cl2 (O.lg, 0.123mmol) under the protection of nitrogen. The mixture was heated to 8O0C and added a solution of lib (l .Og, 4.1mmol) in DMF (1OmL) dropwise. After the addition was complete, <n="43"/>the mixture was stirred at 8O0C for 1Oh more and evaporated. The residue was dissolved in ethyl acetate and filtered. The filtrate was evaporated and the residue was purified by column chromatography (EA:PE=1 :4) to provide lie (940mg, 79percent).
Reference: [1] Patent: WO2008/88881, 2008, A1, . Location in patent: Page/Page column 41-42
[2] Patent: WO2009/155527, 2009, A2, . Location in patent: Page/Page column 136
  • 2
  • [ 200064-11-5 ]
  • [ 904326-93-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 1, p. 77 - 105
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