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[ CAS No. 138022-02-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138022-02-3
Chemical Structure| 138022-02-3
Chemical Structure| 138022-02-3
Structure of 138022-02-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138022-02-3 ]

CAS No. :138022-02-3 MDL No. :MFCD06656629
Formula : C12H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXEYGOYVUJFORB-UHFFFAOYSA-N
M.W : 228.33 Pubchem ID :21934652
Synonyms :

Calculated chemistry of [ 138022-02-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.01
TPSA : 41.57 Ų

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.4 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 2.82 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.71 mg/ml ; 0.0075 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 138022-02-3 ]

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 [ 138022-02-3 ]

* 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.

  • Upstream synthesis route of [ 138022-02-3 ]
  • Downstream synthetic route of [ 138022-02-3 ]

[ 138022-02-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 544696-01-7 ]
  • [ 138022-02-3 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 0.5 h;
Stage #2: With iodine In tetrahydrofuran for 18 h; Heating / reflux
Stage #3: With sodium hydroxide In water
ll.4.b4-Aminomethyl-piperidine-1-carboxylic acid te/f-butyl ester 5,76 g (16,64 mmol) of 4-methylcarbamoyl-piperidine-1-carboxylic acid te/f-butyl ester are dissolved in 60 ml of dry THF. This solution is added to a suspension of 1 ,4 g (37 mmol) sodiumborohydride in 60 ml of THF at 00C and stirred for 30 minutes. A solution of 4,2 g(16,54 mmol) iodine in 60 ml of THF is added. The reaction mixture is heated to reflux for 18 hours. Afterwards the reaction mixture is cooled to room temperature and 150 ml MeOH are added dropwise. The reaction mixture is concentrated and sodiumhydroxid solution is added.The reaction mixture is extracted with tert. butyl methyl ether. The organic phase is dried over sodium sulphate.Yield: 5 g (60percent of theory),EII Mass spectrum: m/z = 229 [M+H]+
Reference: [1] Patent: WO2008/71646, 2008, A1, . Location in patent: Page/Page column 80
[2] Patent: WO2005/7658, 2005, A2, . Location in patent: Page 230
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