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[ CAS No. 230301-11-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 230301-11-8
Chemical Structure| 230301-11-8
Chemical Structure| 230301-11-8
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Product Details of [ 230301-11-8 ]

CAS No. :230301-11-8 MDL No. :MFCD08059268
Formula : C11H17N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHYPERDTLBCHAE-UHFFFAOYSA-N
M.W : 223.27 Pubchem ID :10398680
Synonyms :

Calculated chemistry of [ 230301-11-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.64
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.77
TPSA : 58.22 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 3.02 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.7 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.1 mg/ml ; 0.00491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 230301-11-8 ]

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 [ 230301-11-8 ]

* 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 [ 230301-11-8 ]
  • Downstream synthetic route of [ 230301-11-8 ]

[ 230301-11-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1310796-19-0 ]
  • [ 230301-11-8 ]
YieldReaction ConditionsOperation in experiment
95% With hydrazine hydrate In ethanol at 20℃; for 12 h; To a solution of (Z)-tert-butyl 3-((dimethylamino)methylene)-4-oxopiperidine-i- carboxylate (8.8 g, 34.6 mmol) in EtOH (50 mL) was added N2H4/H20 (200 mL) at 20 °C. The mixture was stuffed at 20 °C for 12 h. After that, the reaction mixture was concentrated in vacuum. The residue mixture was purified with column separation to afford desired product (7 g, Yield 95 percent). LCMS (mlz): 224.2 [M+H] .
Reference: [1] Patent: WO2015/200677, 2015, A2, . Location in patent: Paragraph 00806; 00807
  • 2
  • [ 79099-07-3 ]
  • [ 230301-11-8 ]
Reference: [1] Patent: WO2015/200677, 2015, A2,
[2] Patent: CN108250128, 2018, A,
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