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[ CAS No. 405090-31-5 ] {[proInfo.proName]}

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Chemical Structure| 405090-31-5
Chemical Structure| 405090-31-5
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Product Details of [ 405090-31-5 ]

CAS No. :405090-31-5 MDL No. :MFCD10687181
Formula : C6H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RZQFZRLGHCCPGG-UHFFFAOYSA-N
M.W : 165.62 Pubchem ID :44828820
Synonyms :
Ethyl azetidine-3-carboxylate hydrochloride
Chemical Name :Ethyl azetidine-3-carboxylate hydrochloride

Calculated chemistry of [ 405090-31-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.81
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 14.9 mg/ml ; 0.0898 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 17.4 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 17.6 mg/ml ; 0.106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 405090-31-5 ]

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 [ 405090-31-5 ]

* 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.

  • Downstream synthetic route of [ 405090-31-5 ]

[ 405090-31-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 405090-31-5 ]
  • [ 24424-99-5 ]
  • [ 1346674-10-9 ]
YieldReaction ConditionsOperation in experiment
Stage #1: azetidine-3-carboxylic acid ethyl ester hydrochloride With triethylamine In dichloromethane at 0℃; for 0.5h; Stage #2: di-<i>tert</i>-butyl dicarbonate In dichloromethane at 0℃; for 3h; 267 Example 267 - Preparation of Intermediate 61 Example 267 - Preparation of Intermediate 61 The synthesis of Intermediate 61 followed the procedure of General Procedure 7 following: Intermediate 60 Intermediate 61 To a cooled solution (0°C) of ethyl azetidine-3-carboxylate hydrochloride (70 g, 424 mmol) in dichloromethane (700 mL) was added triethylamine (119 mL, 848 mmol) dropwise over 30 min, followed by di-tert butyl dicarbonate (111 g, 509 mmol). After stirring at this temperature for 3 hours, the mixture was concentrated under reduced pressure. The mixture was diluted with water (20 mL) and extracted into dichloromethane (3 x 100 mL). The combined organic layers were washed with brine (2 x 10 mL), dried over sodium sulfate, filtered and concentrated under reduced pressure to give 1-(tert-butyl) 3-ethyl azetidine-1,3-dicarboxylate (Intermediate 61, 40 g, yield: 42%) as an oily residue that was used without further purification into the next step. m/z 230.23 [M+H]+; TLC System: 10% Methanol- dichloromethane; Rf- 0.7.
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