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[ CAS No. 405057-75-2 ] {[proInfo.proName]}

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Chemical Structure| 405057-75-2
Chemical Structure| 405057-75-2
Structure of 405057-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 405057-75-2 ]

CAS No. :405057-75-2 MDL No. :MFCD07772081
Formula : C14H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UKMMXAXGJCWGTF-UHFFFAOYSA-N
M.W : 248.32 Pubchem ID :18621153
Synonyms :

Calculated chemistry of [ 405057-75-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.23
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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.991 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.43 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0923 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 405057-75-2 ]

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 [ 405057-75-2 ]

* 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.

  • Upstream synthesis route of [ 405057-75-2 ]
  • Downstream synthetic route of [ 405057-75-2 ]

[ 405057-75-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 19099-93-5 ]
  • [ 593-51-1 ]
  • [ 405057-75-2 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane at 20℃;
Stage #2: With sodium hydrogencarbonate In water; 1,2-dichloro-ethane
To a suspension of 1-(benzyloxycarbonyl)piperidin-4-one (4 g, 17.16 mmol), methanamine hydrochloride (1.95 g, 18.88 mmol) and triacetoxy sodium borohydride (5.09 g, 24.02 mmol) in DCE (46 mL) was added HOAc (0.8 mL, 12.7 mmol), and the resulting mixture was stirred at room temperature overnight. The reaction mixture was treated with saturated aqueous NaHCO3 (50 mL) , extracted with CH2CI2 (3 X 40 mL), dried over Na2SO4, filtered, and concentrated in vacuo to give crude 1- (benzyloxycarbonyl)-4-methylaminopiperidine (4 g, 100percent): 1H NMR (400 MHz, CDCI3) δ ppm 7.31-7.35 (m, 5H), 5.12 (s, 2H), 4.13 (s, 2H), 3.72 (s, 3H), 2.86 (t, J = 10 Hz, 1 H), 2.56-2.63 (m, 1 H), 2.48 (s, 3H), 2.12 (s, 3H), 1.91 (s, 1 H), 1 .22-1.39 (m, 2H).
Reference: [1] Patent: WO2009/76387, 2009, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 19099-93-5 ]
  • [ 74-89-5 ]
  • [ 405057-75-2 ]
Reference: [1] Patent: WO2005/30209, 2005, A1, . Location in patent: Page/Page column 58
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