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[ CAS No. 1187173-43-8 ] {[proInfo.proName]}

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Chemical Structure| 1187173-43-8
Chemical Structure| 1187173-43-8
Structure of 1187173-43-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1187173-43-8 ]

CAS No. :1187173-43-8 MDL No. :MFCD08460858
Formula : C8H15ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :YZBYELXEGPPFJI-UHFFFAOYSA-N
M.W : 190.67 Pubchem ID :45074126
Synonyms :

Calculated chemistry of [ 1187173-43-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.68
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.22
Solubility : 11.4 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 34.1 mg/ml ; 0.179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.65 mg/ml ; 0.00865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 1187173-43-8 ]

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 [ 1187173-43-8 ]

* 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 [ 1187173-43-8 ]
  • Downstream synthetic route of [ 1187173-43-8 ]

[ 1187173-43-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 1187173-43-8 ]
  • [ 923009-50-1 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine In dichloromethane at 20℃; for 4 h; Inert atmosphere Preparation 44: tert-butyl 1-oxo-2,7-diazaspiro[4,5]decane-7-carboxylate (P44)2,7-diazaspiro[4.5]decan-l-one hydrochloride (600 mg, 3.15 mmol), was dissolved in 30 m L of DCM. To this solution, TEA (1.98 mL, 14.18 mmol) and Boc20 (895 mg, 4.10 mmol) were added and the reaction mixture was stirred at RT for 4 hrs. Water was added and the two layers were separated; the organic layer was washed with NH4CI, dried and evaporated to obtain ferf-butyl l-oxo-2,7- diazaspiro[4.5]decane-7-carboxylate (p44, 830 mg, y= quant.), colourless oil.MS (ES) (m/z): 255.2 [M+H]+.
Reference: [1] Patent: WO2016/42451, 2016, A1, . Location in patent: Page/Page column 84
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