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[ CAS No. 36821-26-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36821-26-8
Chemical Structure| 36821-26-8
Structure of 36821-26-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36821-26-8 ]

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Product Details of [ 36821-26-8 ]

CAS No. :36821-26-8 MDL No. :MFCD06796534
Formula : C7H11NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FHHMWJMUMOYGQW-UHFFFAOYSA-N
M.W : 157.17 Pubchem ID :12699000
Synonyms :

Calculated chemistry of [ 36821-26-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.85
TPSA : 55.4 ?2

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : -0.7
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 33.4 mg/ml ; 0.212 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 24.5 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 10.7 mg/ml ; 0.0681 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 36821-26-8 ]

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

Application In Synthesis of [ 36821-26-8 ]

* 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.

  • Downstream synthetic route of [ 36821-26-8 ]

[ 36821-26-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 188528-95-2 ]
  • [ 36821-26-8 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; for 1h; The <strong>[188528-95-2]2-oxopyrrolidin-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester</strong> (100 mg, 0.389 mmol) prepared in step A was suspended in dichloromethane (5 ml), and trifluoroacetic acid (0.5 mg, 6.490 mmol) was then added dropwise to the suspension under cooling on ice. The temperature of the mixture was increased to a room temperature, and the mixture was then stirred for 1 hour. Thereafter, the reaction solution was concentrated, so as to obtain a crude product of 2-oxopyrrolidin-3-carboxylic acid ethyl.
With hydrogenchloride; In 1,4-dioxane; dichloromethane; at 15℃; for 1h; To a solution of 1- (tert-butyl) 3-ethyl 2-oxopyrrolidine-1, 3-dicarboxylate (563.00 g, 2.19 mol) in DCM (200 mL) is added HCl/dioxane (4 M, 3.29 L) at 15 . The reaction mixture is stirred for 1 hour. The reaction mixture is concentrated under reduced pressure at 45 to give the title compound (381.00 g, 1.67 mol, 76.37) as a brown oil. The crude material is used without further purification.
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