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[ CAS No. 64960-75-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64960-75-4
Chemical Structure| 64960-75-4
Structure of 64960-75-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64960-75-4 ]

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Product Details of [ 64960-75-4 ]

CAS No. :64960-75-4 MDL No. :MFCD00077101
Formula : C8H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MXWMFBYWXMXRPD-RXMQYKEDSA-N
M.W : 189.21 Pubchem ID :7018828
Synonyms :

Calculated chemistry of [ 64960-75-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.37
TPSA : 89.62 ?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) : -8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : -1.45
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -2.11
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.23
Solubility : 322.0 mg/ml ; 1.7 mol/l
Class : Highly soluble
Log S (Ali) : 0.07
Solubility : 223.0 mg/ml ; 1.18 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.25
Solubility : 106.0 mg/ml ; 0.562 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 64960-75-4 ]

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 [ 64960-75-4 ]

* 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 [ 64960-75-4 ]

[ 64960-75-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 14464-29-0 ]
  • trifluoroacetic acid N1-{(2S)-4-[{(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}(glycoloyl)amino]-1-[(2-[-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]amino}ethyl)amino]-1-oxobutan-2-yl}-L-aspartamide [ No CAS ]
  • [ 64960-75-4 ]
  • N-acetyl-D-alpha-asparagyl-N1-{(2S)-4-[{(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}(glycoloyl)amino]-1-[(2-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]amino}ethyl)amino]-1-oxobutan-2-yl}-L-aspartamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
N-Acetyl-D-alpha-asparagyl-N1-{(2S)-4-[{(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)-1H-pyrrol-2-yl]-2,2-dimethylpropyl}(glycoloyl)amino]-1-[(2-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetyl]amino}ethyl)amino]-1-oxobutan-2-yl}-L-aspartamide The synthesis of the title compound commenced with the reaction of 1-acetoxypyrrolidine-2,5-dione in DMF with (2R)-2-amino-4-tert-butoxy-4-oxobutanoic acid in the presence of N,N-diisopropylethylamine. The intermediate obtained was then reacted in DMF with Intermediate C116 by means of HATU coupling in the presence of N,N-diisopropylethylamine. In the last step, the tert-butyl ester was detached by stirring at 50° C. with 6 equivalents of zinc chloride in trifluoroethanol for 40 min. LC-MS (Method 1): Rt=0.92 min; MS (ESIpos): m/z=964 (M+H)+.
  • 2
  • [ 1397-89-3 ]
  • [ 64960-75-4 ]
  • [ 1513872-71-3 ]
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