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[ CAS No. 2106-05-0 ] {[proInfo.proName]}

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Chemical Structure| 2106-05-0
Chemical Structure| 2106-05-0
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Product Details of [ 2106-05-0 ]

CAS No. :2106-05-0 MDL No. :MFCD00069416
Formula : C6H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :JCYROOANFKVAIB-UHFFFAOYSA-N
M.W : 145.56 Pubchem ID :75015
Synonyms :

Calculated chemistry of [ 2106-05-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 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) : 1.62
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.42 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.827 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.179 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 2106-05-0 ]

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 [ 2106-05-0 ]

* 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 [ 2106-05-0 ]
  • Downstream synthetic route of [ 2106-05-0 ]

[ 2106-05-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 2106-05-0 ]
  • [ 696-02-6 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 2
  • [ 345-18-6 ]
  • [ 348-54-9 ]
  • [ 2106-05-0 ]
Reference: [1] Synlett, 2014, vol. 25, # 10, p. 1403 - 1408
  • 3
  • [ 345-18-6 ]
  • [ 2106-05-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 4
  • [ 2106-05-0 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 5
  • [ 2106-05-0 ]
  • [ 73183-34-3 ]
  • [ 1003575-43-6 ]
YieldReaction ConditionsOperation in experiment
81% With (2,2,2-trifluoroethoxy)trimethylsilane; cesium fluoride; dichlorobis(trimethylphosphine)nickel In tetrahydrofuran at 100℃; for 12 h; Inert atmosphere; Sealed tube Under an argon atmosphere,4.2 mg (0.015 mmol) of dichlorobis (trimethylphosphine) nickel,72.8 mg (0.5 mmol) of 5-chloro-2-fluoroaniline,152 mg (1.0 mmol) of cesium fluoride,140 mg (0.55 mmol) of 4,4,5,5,4 ', 4', 5 ', 5'-octamethyl-2,2'-bi (1,3,2-dioxaborolanyl)180 mg (1.05 mmol) of trimethyl (2,2,2-trifluoroethoxy) silane and 0.5 mL of tetrahydrofuran were added and sealed,And the mixture was stirred at 100 ° C. for 12 hours.After the reaction vessel was cooled to room temperature, 1 mL of a saturated aqueous solution of ammonium chloride was added, and the mixture was extracted three times with 8 mL of ethyl acetate, and the obtained organic phases were combined.The solvent was distilled off under reduced pressure, and the residue was purified using silica gel column chromatography (hexane: chloroform: ethyl acetate = 4: 1: 0 to 4: 1: 1)96 mg (pale yellow liquid, yield 81percent) of 2-fluoro-5- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) aniline was obtained
Reference: [1] Organic Letters, 2011, vol. 13, # 21, p. 5766 - 5769
[2] Patent: JP5699037, 2015, B2, . Location in patent: Paragraph 0105; 0106
  • 6
  • [ 2106-05-0 ]
  • [ 116369-24-5 ]
YieldReaction ConditionsOperation in experiment
91% With N-Bromosuccinimide In acetonitrile at 25℃; for 1 h; 4-Bromo-5-chloro-2-fluoroaniline
To a mixture of 5-chloro-2-fluoroaniline (1 equiv.) in acetonitrile (0.5 M) was added N-bromosuccinimide (1 equiv.) at 25° C.
The mixture was stirred at 25° C. for 1 h.
The mixture was concentrated to a residue, the residue was purified via silica gel chromatography to give 4-bromo-5-chloro-2-fluoroaniline (91percent) as a yellow oil. 1H NMR (400 MHz, CDCl3) δ ppm: 7.23 (d, J=10.2 Hz, 1H), 6.88 (d, J=8.4 Hz, 1H), 3.92-2.64 (br, 2H).
Reference: [1] Patent: US2016/96841, 2016, A1, . Location in patent: Paragraph 0370
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