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[ CAS No. 6141-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6141-13-5
Chemical Structure| 6141-13-5
Chemical Structure| 6141-13-5
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Product Details of [ 6141-13-5 ]

CAS No. :6141-13-5 MDL No. :MFCD09959715
Formula : C8H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WMPTYRGXBUYONY-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :74054
Synonyms :

Calculated chemistry of [ 6141-13-5 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 44.55
TPSA : 25.78 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.19 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.645 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0191 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 6141-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6141-13-5 ]

* 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 [ 6141-13-5 ]
  • Downstream synthetic route of [ 6141-13-5 ]

[ 6141-13-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6141-13-5 ]
  • [ 1687-51-0 ]
Reference: [1] Journal of the Chemical Society, 1944, p. 619,622
[2] Patent: US2461950, 1946, ,
[3] Journal of the Chemical Society, 1956, p. 3509,3511
[4] Journal of Organic Chemistry, 2006, vol. 71, # 11, p. 4049 - 4058
[5] Journal of the Chemical Society, 1956, p. 4191,4205
  • 2
  • [ 607-68-1 ]
  • [ 998-40-3 ]
  • [ 6141-13-5 ]
  • [ 607-69-2 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 47, p. 8251 - 8254
  • 3
  • [ 6141-13-5 ]
  • [ 108-86-1 ]
  • [ 29874-83-7 ]
YieldReaction ConditionsOperation in experiment
57%
Stage #1: With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5 h;
Stage #2: at -78 - 20℃;
Stage #3: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In tetrahydrofuran; diethyl ether; hexane at 20℃; for 2 h;
General procedure: To a solution of aryl bromide (0.5 mmol, 0.2 M) in Et2O at –78 °C was added n-butyl lithium (1.6 M in hexane, 0.6 mmol, 0.375 mL). After stirring at this temperature for 30 min, a solution of 2-choloroquinzoline (0.5 mmol) in Et2O (2 mL) was added dropwise at –78 °C. The resulting reaction mixture was stirred at –78 °C for 1 h, then allowed to warm to r.t. LC-MS analysis showed that starting materials had disappeared. A solution of DDQ (3 equiv) in THF (3 mL) was added dropwise and the resulting solution was stirred at r.t. for 2 h. H2O (20 mL) was added and the mixture was extracted with EtOAc (3 × 20 mL).The organic layer was washed with aqueous ammonium chloride solution, followed by brine, and then dried over sodium sulfate and concentrated in vacuo. The crude mixture was purified by silica gel flash chromatography to give 5a–g.
Reference: [1] Synthesis (Germany), 2016, vol. 48, # 14, p. 2255 - 2262
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