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[ CAS No. 106809-14-7 ] {[proInfo.proName]}

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Chemical Structure| 106809-14-7
Chemical Structure| 106809-14-7
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Product Details of [ 106809-14-7 ]

CAS No. :106809-14-7 MDL No. :MFCD03427137
Formula : C7H2Cl2FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PCSAPCNEJUEIGU-UHFFFAOYSA-N
M.W : 254.00 Pubchem ID :2734259
Synonyms :

Calculated chemistry of [ 106809-14-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.2
TPSA : 83.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.148 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0239 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.546 mg/ml ; 0.00215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 106809-14-7 ]

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

Application In Synthesis of [ 106809-14-7 ]

* 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 [ 106809-14-7 ]
  • Downstream synthetic route of [ 106809-14-7 ]

[ 106809-14-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 704-10-9 ]
  • [ 106809-14-7 ]
YieldReaction ConditionsOperation in experiment
91% at 103 - 110℃; for 3 h; 55 g (0.55 mol 1) of concentrated sulfuric acid was added to a 250 ml three-necked flask equipped with a stirrer and a reflux tube,The use of cold and concentrated sulfuric acid,And 19.29 g (0.3 mol) of fuming nitric acid was added to the three-necked flask under stirring (stirring speed of 400 r / min)After the addition, the temperature of the mixture in the three-necked flask was raised to 103 ° C,Dropwise pre-melted2,4-dichloro-5-fluoroacetophenone 10.46 g (0.05 mol)Dropping temperature control in the 103 ~ 110 ° C, after the drop at 106 ° C insulation for 3 hours,Cooling to l0 ° C filter, the filtrate recovery standby, filter cake washed with water and then toluene to 2,4,4-dichloro-5-fluoro-3-nitrobenzoic acid 11.67 grams, 99percent purity, yield 2,4-dichloro-5-fluoroacetophenone, 91percent
Reference: [1] Patent: CN103922942, 2016, B, . Location in patent: Paragraph 0026; 0027
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 927 - 930
  • 2
  • [ 7664-93-9 ]
  • [ 7732-18-5 ]
  • [ 86522-89-6 ]
  • [ 106809-14-7 ]
Reference: [1] Patent: US4725595, 1988, A,
[2] Patent: US4851160, 1989, A,
[3] Patent: US4870182, 1989, A,
  • 3
  • [ 86522-89-6 ]
  • [ 106809-14-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 21, p. 2525 - 2528
[2] Antimicrobial Agents and Chemotherapy, 1998, vol. 42, # 5, p. 1151 - 1159
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