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[ CAS No. 774-65-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 774-65-2
Chemical Structure| 774-65-2
Chemical Structure| 774-65-2
Structure of 774-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 774-65-2 ]

CAS No. :774-65-2 MDL No. :MFCD00048244
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LYDRKKWPKKEMNZ-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :69886
Synonyms :

Calculated chemistry of [ 774-65-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.18
TPSA : 26.3 Ų

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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.265 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.192 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 774-65-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 774-65-2 ]

* 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 [ 774-65-2 ]
  • Downstream synthetic route of [ 774-65-2 ]

[ 774-65-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 95-47-6 ]
  • [ 774-65-2 ]
  • [ 2571-39-3 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9465 - 9468
  • 2
  • [ 120363-13-5 ]
  • [ 774-65-2 ]
  • [ 58656-98-7 ]
Reference: [1] Chemistry - An Asian Journal, 2013, vol. 8, # 4, p. 705 - 708
  • 3
  • [ 774-65-2 ]
  • [ 1152-61-0 ]
  • [ 47307-26-6 ]
  • [ 5545-52-8 ]
YieldReaction ConditionsOperation in experiment
68.56 %Chromat. at 20℃; for 5 h; The transesterification reactions were set up in the same manner described in EXAMPLE 1. However, in place of tert-butyl acetate, an alternative tert-butyl compound was added to the starting material (Z-L-Asp). The tert-butyl compounds tested were in the form of solvents. Each reaction was run at room temperature for about 4.5 to 5 hours. At the end of the reaction time, each mixture was analyzed using the UPLC technique, as described in EXAMPLE 1. The results in TABLE II show that the transesterification reactions in the presence of certain tert-butyl compounds, namely, tert-butyl benzoate, tert-butyl methacrylate, tert butyl propionate, and tert-butyl bromoacetate, yielded significant amounts of Z-Asp(OtBu)2. In contrary, methyl-tert butyl ether (MTBE), and tert-butyl formate were not as effective for producing Z-Asp(OtBu)2.
Reference: [1] Patent: US2003/236430, 2003, A1, . Location in patent: Page column 4
  • 4
  • [ 774-65-2 ]
  • [ 64113-91-3 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 29, p. 9166 - 9171
  • 5
  • [ 774-65-2 ]
  • [ 849149-67-3 ]
  • [ 934481-48-8 ]
Reference: [1] Patent: US2007/88015, 2007, A1, . Location in patent: Page/Page column 26-27
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