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[ CAS No. 27262-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27262-40-4
Chemical Structure| 27262-40-4
Structure of 27262-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27262-40-4 ]

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Product Details of [ 27262-40-4 ]

CAS No. :27262-40-4 MDL No. :MFCD09038786
Formula : C14H20N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :SILRCGDPZGQJOQ-LBPRGKRZSA-N
M.W : 232.32 Pubchem ID :10014180
Synonyms :

Calculated chemistry of [ 27262-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.52
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.369 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.358 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.00949 mg/ml ; 0.0000408 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 27262-40-4 ]

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

Application In Synthesis of [ 27262-40-4 ]

* 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 [ 27262-40-4 ]

[ 27262-40-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 407-97-6 ]
  • [ 27262-40-4 ]
  • (S)-N-(2,6-dimethylphenyl)-1-(5-fluoropentyl)piperidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 3h; (S) -N- (2,6-dimethylphenyl) piperidine-2-carboxamide (1a) (5.0 g, 21.52 mmol)1-bromo-3-fluoro-pentane (4.37 g, 25.9 mmol)Potassium carbonate (4.46 g, 32.3 mmol),50 ml of N, N-dimethylformamide was added to the reaction flask,80 stirring 3h,The reaction was stopped;Add an equal volume of ice water to stir to precipitate a white solid which was filtered and the solid was washed with ice water (20 ml x 4) and dried to give a white solid;The white solid was dissolved in 30 ml of ethyl acetate,Add 4M hydrochloric acid to no longer white solid precipitation,filter,The solid was washed with ethyl acetate,(S) -N- (2,6-diethylphenyl) -1- (5-fluoropentyl) piperidine-2-carboxamide hydrochloride (37) (6.11 g 79.2percent) was dried.
  • 2
  • [ 407-97-6 ]
  • [ 27262-40-4 ]
  • (S)-N-(2,6-dimethylphenyl)-1-(5-fluoropentyl)piperidine-2-carboxamide hydrochloride [ No CAS ]
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