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[ CAS No. 75279-55-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 75279-55-9
Chemical Structure| 75279-55-9
Structure of 75279-55-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 75279-55-9 ]

CAS No. :75279-55-9 MDL No. :MFCD00001900
Formula : C8H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :ZGSAFMIRVLOISC-UHFFFAOYSA-N
M.W : 169.58 Pubchem ID :123575
Synonyms :

Calculated chemistry of [ 75279-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.93
TPSA : 23.79 ?2

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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.351 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.605 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0283 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 75279-55-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 75279-55-9 ]

* 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.

  • Downstream synthetic route of [ 75279-55-9 ]

[ 75279-55-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 75279-55-9 ]
  • [ 149488-93-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In diethyl ether; water; Example 116 N-(2-(2-fluoro-6-chloro)phenethyl)-N'-(2-thiazolyl)thiourea 2-Chloro-6-fluorophenylacetonitrile (2.5 g, 14.7 mmol) was dissolved in 30 ml diethyl ether. Lithium aluminium hydride (1.5 g) was added in small portions over a period of 10 minutes. The mixture was then heated to reflux for 15 minutes. After cooling to room temperature, 1.5 ml water, 1.5 ml aqueous sodium hydroxide, and 4 ml water was added slowly. The ether solution containing the product 2-chloro-6-fluorophenethylamine was decanted off and the solvent was removed in vacuo.
  • 2
  • [ 5941-55-9 ]
  • [ 75279-55-9 ]
  • Sodium; [3-cyano-4-fluoro-inden-(1Z)-ylidene]-ethoxy-methanolate [ No CAS ]
  • 3
  • [ 75279-55-9 ]
  • [ 185040-32-8 ]
  • 6-(2-chloro-6-fluoro-phenyl)-8-methyl-2-methylsulfanyl-8<i>H</i>-pyrido[2,3-<i>d</i>]pyrimidin-7-one [ No CAS ]
  • 4
  • [ 1003-29-8 ]
  • [ 75279-55-9 ]
  • 2-(2-chloro-6-fluoro-phenyl)-3-(1<i>H</i>-pyrrol-2-yl)-acrylonitrile [ No CAS ]
  • 5
  • [ 75279-55-9 ]
  • [ 74-88-4 ]
  • 2,2-dimethyl-2(2-chloro-6-fluorophenyl)acetonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lithium diisopropyl amide; In tetrahydrofuran; N-(2,2-dimethyl-2-(2-chloro-6-fluoro)phenethyl)-N'-(2-thiazolyl)thiourea A solution of 2-chloro-6-fluorophenyl acetonitrile (1.69 g, 10 mmole) in dry THF (70 ml) was cooled to -60 C., and lithium diisopropylamide (5.25 ml, 10.5 mmole) was added. After 30 min, methyl iodide (0.68 ml, 11 ml) was added into the reaction mixture, and the reaction was slowly warmed to 0 C., and kept at 0 C. for 1 hr. Then it was cooled to -60 C. again, and more lithium diisopropylamide (6 ml, 12 mmole) was added. After 30 min, methyl iodide (1.87 ml, 30 mmole) was added. The reaction mixture was allowed to warm to room temperature and kept there for 2 hr after which it was poured into a sodium hydrogen carbonate solution, and extracted with chloroform. The organic phase was washed with water, dried, and the solvent was evaporated in vacuo. The product 2,2-dimethyl-2(2-chloro-6-fluorophenyl)acetonitrile (1.07 g) was isolated by silica gel column chromatography. 1 H-NMR (CDCl3) d: 7.25 (m, 2H, Ph), 7.03 (m, 1H, Ph), 1.98 (s, 3H, Me), 1.96 (s, 3H, Me).
  • 6
  • [ 75279-55-9 ]
  • 6-(2-chloro-6-fluoro-phenyl)-2-methanesulfonyl-8-methyl-8<i>H</i>-pyrido[2,3-<i>d</i>]pyrimidin-7-one [ No CAS ]
  • 7
  • [ 75279-55-9 ]
  • 6-(2-chloro-6-fluoro-phenyl)-8-methyl-2-phenylamino-8<i>H</i>-pyrido[2,3-<i>d</i>]pyrimidin-7-one [ No CAS ]
  • 8
  • [ 75279-55-9 ]
  • N-(2-(2-fluoro-6-chlorophenyl)ethyl)-N'-(2-thiazolyl)thiourea [ No CAS ]
  • 9
  • [ 75279-55-9 ]
  • [ 1663-67-8 ]
  • [ 872853-49-1 ]
  • 10
  • [ 80019-71-2 ]
  • [ 75279-55-9 ]
  • [ 114388-70-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; NaH; In water; N,N-dimethyl-formamide; toluene; Step 1--Preparation of alpha-[2-(4-chlorophenyl)ethyl]-<strong>[75279-55-9]2-chloro-6-fluorophenylacetonitrile</strong> A 3 neck 200 ml round bottom flask was charged with 7.5 gms of 60% NaH (0.187 mole, 1.5 eq.), washed three times with 25 ml hexanes, in 60 ml of 2:1 toluene:DMF. To this was added 21.2 gms (0.125 mole, 1.0 eq.) of <strong>[75279-55-9]2-chloro-6-fluorophenylacetonitrile</strong> dropwise over 0.5 hour in 40 ml of 2:1 toluene:DMF. The reaction was stirred for 20 minutes at 10 C. then at room temperature for 1 hour after which 32.1 gms of 2-(4-chlorophenyl)ethyl methanesulfonate (0.137 mole, 1.1 eq.) in 60 ml of 2:1 toluene:DMF was added dropwise over 1 hour. Approximately 70 ml of 2:1 toluene:DMF was added to permit constant stirring and the reaction was stirred for an additional 3.5 hours after which gas liquid chromatography indicated the reaction was complete. Then 50 ml of water was added, followed by 10 ml of 10% HCl and 300 ml of ether. The ether was washed with 100 ml of water which was extracted twice with 50 ml of ether then washed with water. The combined ethers were dried and concentrated to give 40.0 gms of crude product which was distilled under reduced pressure. 26.6 gms (69.8%) of product resulted having a boiling point of 175-185 C. at 1 mm Hg. NMR (90 MHz): 2.2-2.9(m, 4H), 4.2-4.4(t, 1H) and 7.0-7.4(m, 7H).
  • 11
  • [ 75279-55-9 ]
  • 1-cyano-1-(4-nitrophenyl)-2-vinylcyclopropane [ No CAS ]
  • 1-cyano-1-(6-chloro-2-fluorophenyl)-2-vinylcyclopropane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Similar results are obtained when the above reaction is repeated using substituted-phenylacetonitriles. For example, when 1,4-dichlorobutene-2 is reacted with <strong>[75279-55-9]6-chloro-2-fluorophenylacetonitrile</strong> or 4-nitrophenylacetonitrile in accordance with the above process 1-cyano-1-(6-chloro-2-fluorophenyl)-2-vinylcyclopropane and 1-cyano-1-(4-nitrophenyl)-2-vinylcyclopropane are respectively produced.
  • 12
  • [ 40138-16-7 ]
  • [ 75279-55-9 ]
  • [ 1005346-91-7 ]
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