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[ CAS No. 475272-55-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 475272-55-0
Chemical Structure| 475272-55-0
Chemical Structure| 475272-55-0
Structure of 475272-55-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 475272-55-0 ]

CAS No. :475272-55-0 MDL No. :MFCD07772102
Formula : C16H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YFIAVMMGSRDLLG-AWEZNQCLSA-N
M.W : 276.37 Pubchem ID :24820349
Synonyms :

Calculated chemistry of [ 475272-55-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.8
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.271 mg/ml ; 0.000982 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.278 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0298 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.83

Safety of [ 475272-55-0 ]

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 [ 475272-55-0 ]

* 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 [ 475272-55-0 ]

[ 475272-55-0 ] Synthesis Path-Downstream   1~5

  • 1
  • C22H27N3O6S [ No CAS ]
  • [ 475272-55-0 ]
  • 2
  • [ 1175014-68-2 ]
  • [ 475272-55-0 ]
  • C30H31ClN4O3 [ No CAS ]
  • 3
  • [ 475272-55-0 ]
  • (2S)-2-benzylpiperazine dihydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; dichloromethane; at 20.0℃; for 16.0h; HCI (4.0 M solution with 1 ,4-dioxane, 45 mL, 180 mmol) was added to a stirring solution of tert-butyl (3S)-3 -benzyl- 1-piperazinecarboxylate (5.0 g, 18 mmol, Waterstone Technology, Carmel, IN) and CH2CI2 (36 mL) at room temperature. After 16 h, the reaction mixture was concentrated to give 4.5 g (25)- 2-benzylpiperazine (4.5 g ) as its dihydrochloride salt. The material was used in the next step without purification.
  • 4
  • [ 475272-55-0 ]
  • [ 1361218-12-3 ]
  • 5
  • [ 475272-55-0 ]
  • [ 1361218-10-1 ]
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