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[ CAS No. 193538-28-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 193538-28-2
Chemical Structure| 193538-28-2
Chemical Structure| 193538-28-2
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Product Details of [ 193538-28-2 ]

CAS No. :193538-28-2 MDL No. :MFCD03371469
Formula : C12H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFEQWWLLXPMZIL-UHFFFAOYSA-N
M.W : 220.27 Pubchem ID :3451783
Synonyms :

Calculated chemistry of [ 193538-28-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.51
TPSA : 53.43 Ų

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) : -8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : -1.54
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 107.0 mg/ml ; 0.484 mol/l
Class : Very soluble
Log S (Ali) : 0.92
Solubility : 1850.0 mg/ml ; 8.41 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.09 mg/ml ; 0.00495 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 193538-28-2 ]

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

Application In Synthesis of [ 193538-28-2 ]

* 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 [ 193538-28-2 ]

[ 193538-28-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ CAS Unavailable ]
  • [ 193538-28-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In methanol; dichloromethane 123.2 Step 2. Step 2. 1-(pyridin-2-ylmethyl)piperidine-4-carboxylic acid Ethyl 1-(pyridin-2-ylmethyl)piperidine-4-carboxylate (6.08 g) was hydrolyzed with 40% sodium hydroxide (3.7 ml) in methanol (50 ml) as described in Example 120, Step 2. After isolation the title compound was obtained as a pale green foam, (5.01 g, 93%). A portion of the material was shown to crystallize from dichloromethane to give a colourless crystalline solid; νmax (KBr) 1685 (br), 1601 and 1463 cm-1; MS(ES) m/z 221 (MH)+.
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