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[ CAS No. 392331-89-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 392331-89-4
Chemical Structure| 392331-89-4
Structure of 392331-89-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 392331-89-4 ]

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Product Details of [ 392331-89-4 ]

CAS No. :392331-89-4 MDL No. :MFCD04114980
Formula : C11H22N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XRRRUOWSHGFPTI-UHFFFAOYSA-N
M.W : 214.30 Pubchem ID :17750458
Synonyms :

Calculated chemistry of [ 392331-89-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.2
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.42 mg/ml ; 0.0206 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 4.17 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.72
Solubility : 4.08 mg/ml ; 0.0191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 392331-89-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 392331-89-4 ]

* 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 [ 392331-89-4 ]

[ 392331-89-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 392331-89-4 ]
  • [ 141179-72-8 ]
  • tert-butyl 3-(4-fluoro-N-methyl-2-(trifluoromethyl)benzamido)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20℃; for 16h;Inert atmosphere; Cooling with ice; General procedure: 4-Fluoro-2-(trifluoromethyl)benzoic acid (1 equiv), amine (1 equiv) and DMAP (0.1 equiv) were added to THF (50mL) under nitrogen. The obtained solution was cooled down on an ice-water bath. EDC·HCl (1.3 equiv) was added to the solution, and the reaction mixture was stirred for 16h while warming at room temperature. The reaction solution was washed with water and extracted with EtOAc, dried over magnesium sulfate, filtered, and concentrated in vacuo. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=1:1) to yield pure product.
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