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[ CAS No. 1215071-23-0 ]

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Chemical Structure| 1215071-23-0
Chemical Structure| 1215071-23-0
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Product Details of [ 1215071-23-0 ]

CAS No. :1215071-23-0 MDL No. :MFCD16657108
Formula : C10H17F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SCXQXMBCRMLPGO-UHFFFAOYSA-N
M.W :221.24 Pubchem ID :58293502
Synonyms :

Calculated chemistry of [ 1215071-23-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.72
TPSA : 38.33 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.654 mg/ml ; 0.00296 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.242 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.632 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 1215071-23-0 ]

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 [ 1215071-23-0 ]

* 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.

  • Upstream synthesis route of [ 1215071-23-0 ]
  • Downstream synthetic route of [ 1215071-23-0 ]

[ 1215071-23-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1215071-23-0 ]
  • [ 939398-48-8 ]
YieldReaction ConditionsOperation in experiment
73% With hydrogenchloride In ethyl acetate at 20℃; for 1 h; 3,3-Difluorocyclopentanamine hydrochloride
The mixture of tert-butyl (3,3-difluorocyclopentyl)carbamate (1 equiv.) in HCl/ethyl acetate (2.00 equiv.) was stirred at room temperature for 1 h.
The solid was precipitated.
The mixture was filtered and the filter cake was dried in vacuum to afford 3,3-difluorocyclopentanamine hydrochloride (73percent) as a white solid.
Reference: [1] Patent: US2016/96841, 2016, A1, . Location in patent: Paragraph 0423
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