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[ CAS No. 438631-77-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 438631-77-7
Chemical Structure| 438631-77-7
Structure of 438631-77-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 438631-77-7 ]

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Product Details of [ 438631-77-7 ]

CAS No. :438631-77-7 MDL No. :MFCD04115325
Formula : C11H20N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QUKAHFCVKNRRBU-MRVPVSSYSA-N
M.W : 244.29 Pubchem ID :6558432
Synonyms :

Calculated chemistry of [ 438631-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.4
TPSA : 67.87 ?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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.11
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 12.7 mg/ml ; 0.0521 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 9.68 mg/ml ; 0.0396 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 18.2 mg/ml ; 0.0743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.98

Safety of [ 438631-77-7 ]

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

Application In Synthesis of [ 438631-77-7 ]

* 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 [ 438631-77-7 ]

[ 438631-77-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 108-05-4 ]
  • [ 129799-08-2 ]
  • [ 438631-77-7 ]
  • (S)-1-tert-butyl 3-methyl 4-acetylpiperazine-1,3-dicarboxylate [ No CAS ]
  • 2
  • [ 123-20-6 ]
  • [ 129799-08-2 ]
  • [ 438631-77-7 ]
  • (S)-1-butanoyl-4-tert-butyloxypiperazine-2-carboxylic acid methyl ester [ No CAS ]
  • 3
  • [ 406-95-1 ]
  • [ 129799-08-2 ]
  • [ 438631-77-7 ]
  • (S)-1-tert-butyl 3-methyl 4-acetylpiperazine-1,3-dicarboxylate [ No CAS ]
  • 4
  • [ 371-27-7 ]
  • [ 129799-08-2 ]
  • [ 438631-77-7 ]
  • (S)-1-butanoyl-4-tert-butyloxypiperazine-2-carboxylic acid methyl ester [ No CAS ]
  • 5
  • [ 105-54-4 ]
  • [ 129799-08-2 ]
  • [ 438631-77-7 ]
  • (S)-1-butanoyl-4-tert-butyloxypiperazine-2-carboxylic acid methyl ester [ No CAS ]
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