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[ CAS No. 114780-06-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 114780-06-2
Chemical Structure| 114780-06-2
Chemical Structure| 114780-06-2
Structure of 114780-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114780-06-2 ]

CAS No. :114780-06-2 MDL No. :MFCD06655680
Formula : C8H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :UIYJJRGPGYNXNE-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :4962252
Synonyms :

Calculated chemistry of [ 114780-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.14
TPSA : 33.2 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.75 mg/ml ; 0.00949 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 5.01 mg/ml ; 0.0271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.368 mg/ml ; 0.00199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 114780-06-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H319-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114780-06-2 ]

* 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 [ 114780-06-2 ]
  • Downstream synthetic route of [ 114780-06-2 ]

[ 114780-06-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 114780-06-2 ]
  • [ 123-30-8 ]
  • [ 220000-87-3 ]
  • [ 284462-37-9 ]
  • [ 284462-86-8 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 20℃; for 1 h;
Stage #2: With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 4 h; Inert atmosphere
[0137] A solution of 4-aminophenol (256 mg, 2.35 mmol) in dry N,Ndimethylformamide (40 mL) was treated with potassium tert-butoxide (274 mg, 2.44 mmol), and the reddish-brown mixture was stirred at room temperature for 1 hour. The contents were treated with 3a and 3b (400 mg, 2.35 mmol) and potassium carbonate (974 mg, 7.05 mmol) and then heated to 80 °C under argon for 4 h. The mixture was cooled to room temperature and poured into ethyl acetate (100 mL) and brine (400 mL). The combined organics were washed with brine, dried over sodium sulfate, and concentrated. The crude reaction mixture was purified by column chromatography (dichloromethane/methanol) to afford the desired 4-(4-aminophenoxy)-N- methylpyridine-2-carboxamide 4a (400 mg, 1 .65 mmol, 70percent) and 4-(4- aminophenoxy)-N,N-dimethylpyridine-2-carboxamide (69percent) 4b after column as a light-brown solid.
Reference: [1] Patent: WO2015/51149, 2015, A1, . Location in patent: Paragraph 0133; 0137; 0138; 0139
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