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[ CAS No. 109384-19-2 ] {[proInfo.proName]}

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Chemical Structure| 109384-19-2
Chemical Structure| 109384-19-2
Structure of 109384-19-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 109384-19-2 ]

CAS No. :109384-19-2 MDL No. :MFCD01075174
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PWQLFIKTGRINFF-UHFFFAOYSA-N
M.W : 201.26 Pubchem ID :643502
Synonyms :
N-Boc-4-hydroxypiperidine
Chemical Name :tert-Butyl 4-hydroxypiperidine-1-carboxylate

Calculated chemistry of [ 109384-19-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.75
TPSA : 49.77 ?2

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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 6.26 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.9 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.7
Solubility : 39.8 mg/ml ; 0.198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 109384-19-2 ]

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

Application In Synthesis of [ 109384-19-2 ]

* 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 [ 109384-19-2 ]
  • Downstream synthetic route of [ 109384-19-2 ]

[ 109384-19-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109384-19-2 ]
  • [ 1201935-36-5 ]
Reference: [1] Patent: WO2013/109388, 2013, A2,
[2] Patent: WO2015/25197, 2015, A1,
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