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[ CAS No. 217806-26-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 217806-26-3
Chemical Structure| 217806-26-3
Structure of 217806-26-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 217806-26-3 ]

CAS No. :217806-26-3 MDL No. :MFCD09839423
Formula : C8H17ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLOLOLUAVFGUTD-UHFFFAOYSA-N
M.W : 208.69 Pubchem ID :22101213
Synonyms :

Calculated chemistry of [ 217806-26-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.65
TPSA : 50.36 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 5.39 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.37 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 6.94 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 217806-26-3 ]

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 [ 217806-26-3 ]

* 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 [ 217806-26-3 ]
  • Downstream synthetic route of [ 217806-26-3 ]

[ 217806-26-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 217806-26-3 ]
  • [ 100-52-7 ]
  • [ 1000577-78-5 ]
YieldReaction ConditionsOperation in experiment
48%
Stage #1: With acetic acid; triethylamine In methanol at 24℃; for 0.5 h;
Stage #2: With sodium cyanoborohydride In methanol at 24℃; for 12 h;
A mixture of tert-butyl azetidin-3-ylcarbamate hydrochloride (200 mg, 0.96 mmol), benzaldehyde (203 mg, 1.92 mmol), triethylamine (0.133 mL, 0.96 mmol) and acetic acid (115 mg, 1.92 mmol) in methanol (10 mL) was stirred at 24 °C for 30 min. Then NaBH3CN (181 mg, 2.88 mmol) was added to the mixture. The resulting mixture was stirred at 24 °C for 12 h and concentrated under reduced pressure to give the crude product, which was purified by column to give tert-butyl 1-benzylazetidin-3-ylcarbamate (120 mg, 48percent yield). LCMS (m/z): 262.2 [M+H]+.
Reference: [1] Patent: WO2015/200680, 2015, A2, . Location in patent: Paragraph 00499
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