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[ CAS No. 39065-95-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39065-95-7
Chemical Structure| 39065-95-7
Chemical Structure| 39065-95-7
Structure of 39065-95-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39065-95-7 ]

CAS No. :39065-95-7 MDL No. :MFCD01820809
Formula : C7H6ClF2NO Boiling Point : -
Linear Structure Formula :- InChI Key :QDTUQGSYECRXDO-UHFFFAOYSA-N
M.W : 193.58 Pubchem ID :572793
Synonyms :

Calculated chemistry of [ 39065-95-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.27
TPSA : 35.25 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.212 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.168 mg/ml ; 0.000867 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.191 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 39065-95-7 ]

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

Application In Synthesis of [ 39065-95-7 ]

* 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 [ 39065-95-7 ]
  • Downstream synthetic route of [ 39065-95-7 ]

[ 39065-95-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40750-71-8 ]
  • [ 39065-95-7 ]
YieldReaction ConditionsOperation in experiment
64.2% With hydrogen In ethyl acetate at 30 - 40℃; for 1 h; Autoclave 167 g of 4-nitro-chlorodifluoromethoxybenzene was charged into the autoclave followed by 200 g of ethyl acetate and 15 g of Raney nickel. After the replacement of nitrogen and hydrogen, the pressure in the autoclave is kept at about 2~3 MPa with hydrogen and reacted at 30-40 ° C. When the pressure of the system is no longer changing, the reaction is maintained for 1 hour. The sample is analyzed and controlled to be less than 0.5percent Hydrogenation reaction liquid filtered catalyst, the first atmospheric pressure recovery of most of the solvent, and then vacuum distillation, the target product 4- (chlorodifluoromethoxy) aniline 92.6g, a yield of 64.2percent.
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 2, p. 269 - 271
[2] Green Chemistry, 2018, vol. 20, # 1, p. 130 - 135
[3] Patent: CN104119238, 2016, B, . Location in patent: Paragraph 0018; 0032; 0033; 0037; 0038
  • 2
  • [ 34888-05-6 ]
  • [ 39065-95-7 ]
Reference: [1] Patent: CN104119238, 2016, B,
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