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[ CAS No. 414910-15-9 ] {[proInfo.proName]}

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Chemical Structure| 414910-15-9
Chemical Structure| 414910-15-9
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Product Details of [ 414910-15-9 ]

CAS No. :414910-15-9 MDL No. :MFCD03930967
Formula : C13H22N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IREXWNMKXDFMFW-UHFFFAOYSA-N
M.W : 254.33 Pubchem ID :968936
Synonyms :

Calculated chemistry of [ 414910-15-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.91
TPSA : 49.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.62
Solubility : 6.16 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 8.62 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 19.6 mg/ml ; 0.0769 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 414910-15-9 ]

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 [ 414910-15-9 ]

* 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 [ 414910-15-9 ]

[ 414910-15-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 414910-15-9 ]
  • [ 59878-57-8 ]
YieldReaction ConditionsOperation in experiment
97% With trifluoroacetic acid; In dichloromethane; at 20 - 30℃;Inert atmosphere; 1-Tertbutoxycarbonyl-4-(cyclopropanecarbonyl) piperazine (190 mg, 0.75 mmol) was dissolved in dichloromethane, and then trifluoroacetic acid (1 mL) was added. The reaction mixture was stirred at room temperature until complete reaction, and then washed with saturated sodium bicarbonate solution for three times. The organic phases were concentrated to give 112 mg (yield 97%) pale yellow solid of N-(cyclopropanecarbonyl) piperazine for use.
97% With trifluoroacetic acid; In dichloromethane; at 20℃; 1 -Tertbutoxycarbonyl-4-(cyclopropanecarbonyl)piperazine (190 mg, 0.75 mmol) was dissolved in dichloromethane, and then trifluoroacetic acid (1 mE) was added. The reaction mixture was stirred at room temperature until complete reaction, and then washed with saturated sodium bicarbonate solution for three times. The organic phases were concentrated to give 112mg (yield 97%) pale yellow solid of N-(cyclopropanecarbonyl) piperazine for use.
With trifluoroacetic acid; In dichloromethane; at 20℃; for 2h; TFA (965 muL) was added to a solution of intermediate 11 (210 mg) in anhydrous DCM (1 mL). The solution was stirred at r.t. for 2 hours, then it was concentrated in vacuo. The residue was diluted in a saturated potassium carbonate solution (10 mL) and extracted with AcOEt (2×20 mL). The combined organic extracts were dried and concentrated in vacuo to give the title compound (110 mg) as an oil. [0244] T.I.c.: AcOEt, Rf=0.14. [0245] IR (CDCl3, cm-1): 1626 (CO). [0246] NMR (CDCl3): delta (ppm) 3.7 (bs, 1H); 3.63 (bd, 4H); 2.88 (bd, 4H); 1.72 (m, 1H); 0.99 (m, 2H); 0.75 (m, 2H). [0247] MS (ES/+): m/z=155 [M+H]+.
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