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[ CAS No. 188527-21-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 188527-21-1
Chemical Structure| 188527-21-1
Structure of 188527-21-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 188527-21-1 ]

CAS No. :188527-21-1 MDL No. :MFCD02179036
Formula : C13H15NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JSASVUTVTRNJHA-UHFFFAOYSA-N
M.W : 249.26 Pubchem ID :18538483
Synonyms :

Calculated chemistry of [ 188527-21-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.39
TPSA : 66.84 ?2

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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.94 mg/ml ; 0.00779 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.3 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 2.05 mg/ml ; 0.00822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 188527-21-1 ]

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

Application In Synthesis of [ 188527-21-1 ]

* 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 [ 188527-21-1 ]
  • Downstream synthetic route of [ 188527-21-1 ]

[ 188527-21-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 188847-00-9 ]
  • [ 188527-21-1 ]
YieldReaction ConditionsOperation in experiment
95% With lithium hydroxide In tetrahydrofuran; water at 0 - 20℃; To a 250 mL multi-vial was added 8.1g (30.8 mmol) Pyrrolidine-1,3-dicarboxylic acid-1-carbostyrene-3-methyl ester and80 mL of tetrahydrofuran,A drop of 3.9 g (92.4 mmo 1)Lithium hydroxide in 80 mL aqueous solution,0 ° C stirring lh,After stirring at room temperature overnight, the reaction was completed and the mixture was washed with ether,And 0.5M hydrochloric acid was added to adjust the pH of the mixture to 5 to 6 minutesThe mixture was extracted three times with 30 mL of ethyl acetate and the organic phases were combined. The organic phase was dried over anhydrous sodium sulfate, filtered, filteredThe solution was concentrated under reduced pressure to obtain 7.3 g of pyrrolidine-1,3-dicarboxylic acid-1-benzyl as a yellow oil in a yield of 95percent
Reference: [1] Patent: CN104817549, 2017, B, . Location in patent: Paragraph 0044-0046
  • 2
  • [ 5731-18-0 ]
  • [ 501-53-1 ]
  • [ 188527-21-1 ]
Reference: [1] Patent: US3976660, 1976, A,
  • 3
  • [ 17012-21-4 ]
  • [ 188527-21-1 ]
Reference: [1] Patent: CN104817549, 2017, B,
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