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[ CAS No. 4684-94-0 ] {[proInfo.proName]}

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Chemical Structure| 4684-94-0
Chemical Structure| 4684-94-0
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Product Details of [ 4684-94-0 ]

CAS No. :4684-94-0 MDL No. :MFCD00155390
Formula : C6H4ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZLKMOIHCHCMSFW-UHFFFAOYSA-N
M.W : 157.55 Pubchem ID :20812
Synonyms :

Calculated chemistry of [ 4684-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.21
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 0.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.14 mg/ml ; 0.00725 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.09 mg/ml ; 0.00689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.57 mg/ml ; 0.00998 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 4684-94-0 ]

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

Application In Synthesis of [ 4684-94-0 ]

* 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 [ 4684-94-0 ]
  • Downstream synthetic route of [ 4684-94-0 ]

[ 4684-94-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4684-94-0 ]
  • [ 98-17-9 ]
  • [ 137640-84-7 ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate; copper(l) chloride In N,N-dimethyl-formamide at 140℃; for 6 h; To 500mL three-necked flask equipped with a thermometer, was added DMF (200ml), between sequentially added trifluoromethylphenol (0.26mol, 42.2g), potassium carbonate (0.266mol, 37.2g), 2-chloro-6-carboxy pyridine (0.2mol, 31.6g), cuprous chloride (1.0 g of), heated to 140 deg.] C, the reaction 6.0H, cooled to room temperature, the reaction solution was poured into 600ml of ice water, pH = 3 adjusted with concentrated brine, and the precipitated solid was pumped was filtered off, washed with water, dried to obtain a white solid, yield: 75percent
75% With potassium carbonate; copper(l) chloride In N,N-dimethyl-formamide at 140℃; for 8 h; DMF (200 ml) was added to a 500 mL three-necked flask equipped with a thermometer, followed by the addition of m-trifluoromethylphenol.(0.26 mol, 42.2 g), potassium carbonate (0.266 mol, 37.2 g), 2-chloro-6-carboxypyridine (0.2 mol, 31.6 g) andCuprous chloride (1.0 g), warmed to 140 ° C, reacted for 8.0 h, cooled to room temperature, and poured into 600 ml of ice water.The pH of the brine was adjusted to 3, and the solid was precipitated, suction filtered, washed with water, and dried to give a white solid. Yield: 75percent.
Reference: [1] Patent: CN108530351, 2018, A, . Location in patent: Paragraph 0011; 0026; 0028
[2] Patent: CN108794390, 2018, A, . Location in patent: Paragraph 0031; 0032; 0036; 0040
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