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[ CAS No. 15205-11-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 15205-11-5
Chemical Structure| 15205-11-5
Structure of 15205-11-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15205-11-5 ]

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Product Details of [ 15205-11-5 ]

CAS No. :15205-11-5 MDL No. :MFCD00042532
Formula : C7H7ClFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :CBKWAXKMZUULLO-UHFFFAOYSA-N
M.W : 159.59 Pubchem ID :139909
Synonyms :

Calculated chemistry of [ 15205-11-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.08
TPSA : 26.02 ?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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.5
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) : -2.32
Solubility : 0.77 mg/ml ; 0.00483 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.9 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0753 mg/ml ; 0.000472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 15205-11-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 15205-11-5 ]

* 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 [ 15205-11-5 ]

[ 15205-11-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2510-27-2 ]
  • [ 15205-11-5 ]
  • N-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 22℃; for 18.0h; Example 1 lambda/-[(2-Chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4- isoxazolyl)acetamide (E1 ); (3,5-Dimethyl-4-isoxazolyl)acetic acid (0.100 g, 0.64 mmol, purchased from commercial sources) was dissolved in anhydrous dimethylformamide (3 ml) and to this was added water soluble carbodiimide (0.148 g, 0.773 mmol), 1- hydroxybenzotriazole (0.104 g, 0.77 mmol), N-ethyl morpholine (0.246 ml, 1.93 mmol), and [(2-chloro-4-fluorophenyl)methyl]amine (0.1 17 g). The mixture was stirred at room temperature (22C) for 18 hrs and then evaporated to give the crude product. The crude material was purified by mass-directed automated HPLC to give pure lambda/-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide (0.135 g) as a white solid. LC/MS [M+H]+ = 297, retention time = 2.46 minutes.
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